3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))

C240H148F6N26O2Pd6S2 — CID 157059270

IUPAC3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7sc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6sc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C44H28FN5.2C38H23FN4O.2C38H23FN4S.6Pd/c1-48-38-22-8-6-20-36(38)47-43(48)30-14-9-12-28(26-30)41(45)29-13-10-17-32(27-29)50-42-33(34-19-11-25-46-44(34)50)23-24-39-40(42)35-18-5-7-21-37(35)49(39)31-15-3-2-4-16-31;1-48-39-22-8-6-20-37(39)47-43(48)30-14-9-12-28(26-30)40(45)29-13-10-17-32(27-29)50-42-35(36-19-11-25-46-44(36)50)24-23-34-33-18-5-7-21-38(33)49(41(34)42)31-15-3-2-4-16-31;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;;;;;;/h2-25,41H,1H3;2-25,40H,1H3;2-20,35H,1H3;2-20,34H,1H3;2-20,35H,1H3;2-20,34H,1H3;;;;;;/q6*-2;6*+2
InChIKeyJTSCJJFRRVXWET-UHFFFAOYSA-N
MW4244.65 g/mol
LogP59.06
Rot. Bonds26

About 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))

3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) (PubChem CID 157059270) has the molecular formula C240H148F6N26O2Pd6S2 and a molecular weight of 4244.65 g/mol. Its IUPAC name is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)).

Molecular Properties

Compound Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))
PubChem CID157059270
Molecular FormulaC240H148F6N26O2Pd6S2
Molecular Weight4244.65 g/mol
Exact Mass4238.58
IUPAC Name3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7sc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6sc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C44H28FN5.2C38H23FN4O.2C38H23FN4S.6Pd/c1-48-38-22-8-6-20-36(38)47-43(48)30-14-9-12-28(26-30)41(45)29-13-10-17-32(27-29)50-42-33(34-19-11-25-46-44(34)50)23-24-39-40(42)35-18-5-7-21-37(35)49(39)31-15-3-2-4-16-31;1-48-39-22-8-6-20-37(39)47-43(48)30-14-9-12-28(26-30)40(45)29-13-10-17-32(27-29)50-42-35(36-19-11-25-46-44(36)50)24-23-34-33-18-5-7-21-38(33)49(41(34)42)31-15-3-2-4-16-31;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;;;;;;/h2-25,41H,1H3;2-25,40H,1H3;2-20,35H,1H3;2-20,34H,1H3;2-20,35H,1H3;2-20,34H,1H3;;;;;;/q6*-2;6*+2
InChIKeyJTSCJJFRRVXWET-UHFFFAOYSA-N
XLogP59.06
TPSA249.98 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms282
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004244.65
LogP ≤ 559.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) with MolForge

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What is the IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))?
The IUPAC name of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) (CID 157059270) is 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)).
What is the SMILES notation for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))?
The canonical SMILES for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) is Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c(c7ccccc7n6-c6ccccc6)c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7oc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6c7ccccc7sc6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6oc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ncccc5c5ccc6sc7ccccc7c6c54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))?
The InChIKey is JTSCJJFRRVXWET-UHFFFAOYSA-N. The full InChI is InChI=1S/2C44H28FN5.2C38H23FN4O.2C38H23FN4S.6Pd/c1-48-38-22-8-6-20-36(38)47-43(48)30-14-9-12-28(26-30)41(45)29-13-10-17-32(27-29)50-42-33(34-19-11-25-46-44(34)50)23-24-39-40(42)35-18-5-7-21-37(35)49(39)31-15-3-2-4-16-31;1-48-39-22-8-6-20-37(39)47-43(48)30-14-9-12-28(26-30)40(45)29-13-10-17-32(27-29)50-42-35(36-19-11-25-46-44(36)50)24-23-34-33-18-5-7-21-38(33)49(41(34)42)31-15-3-2-4-16-31;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;1-42-31-16-4-3-15-30(31)41-37(42)25-11-6-9-23(21-25)35(39)24-10-7-12-26(22-24)43-36-27(28-14-8-20-40-38(28)43)18-19-33-34(36)29-13-2-5-17-32(29)44-33;1-42-32-16-4-3-15-31(32)41-37(42)25-11-6-9-23(21-25)34(39)24-10-7-12-26(22-24)43-35-28(30-14-8-20-40-38(30)43)18-19-29-27-13-2-5-17-33(27)44-36(29)35;;;;;;/h2-25,41H,1H3;2-25,40H,1H3;2-20,35H,1H3;2-20,34H,1H3;2-20,35H,1H3;2-20,34H,1H3;;;;;;/q6*-2;6*+2.
What are the key properties of 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+))?
3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) has a molecular weight of 4244.65 g/mol, XLogP of 59.06, 26 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-phenyl-9,18,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;3-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-3,5-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene;20-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-9-thia-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene;hexakis(palladium(2+)) is sourced from PubChem (CID 157059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).