14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))

C234H160N20O8Pd6S2 — CID 157255333

IUPAC14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Oc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Sc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Sc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C43H30N4O.2C37H25N3O2.2C37H25N3OS.6Pd/c1-43(2)36-20-6-7-22-39(36)46(30-14-4-3-5-15-30)41-37(43)24-23-34-35-19-12-26-45-42(35)47(40(34)41)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)38-21-8-9-25-44-38;1-43(2)36-20-6-7-22-38(36)46(30-14-4-3-5-15-30)39-24-23-34-35-19-12-26-45-42(35)47(41(34)40(39)43)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)37-21-8-9-25-44-37;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;;;;;;/h2*3-26H,1-2H3;4*3-21H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeySPXJIUNZMSJGKK-UHFFFAOYSA-N
MW4082.64 g/mol
LogP58.45
Rot. Bonds26

About 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))

14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) (PubChem CID 157255333) has the molecular formula C234H160N20O8Pd6S2 and a molecular weight of 4082.64 g/mol. Its IUPAC name is 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)).

Molecular Properties

Compound Name14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))
PubChem CID157255333
Molecular FormulaC234H160N20O8Pd6S2
Molecular Weight4082.64 g/mol
Exact Mass4076.64
IUPAC Name14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Oc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Sc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Sc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C43H30N4O.2C37H25N3O2.2C37H25N3OS.6Pd/c1-43(2)36-20-6-7-22-39(36)46(30-14-4-3-5-15-30)41-37(43)24-23-34-35-19-12-26-45-42(35)47(40(34)41)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)38-21-8-9-25-44-38;1-43(2)36-20-6-7-22-38(36)46(30-14-4-3-5-15-30)39-24-23-34-35-19-12-26-45-42(35)47(41(34)40(39)43)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)37-21-8-9-25-44-37;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;;;;;;/h2*3-26H,1-2H3;4*3-21H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeySPXJIUNZMSJGKK-UHFFFAOYSA-N
XLogP58.45
TPSA264.58 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms270
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004082.64
LogP ≤ 558.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) with MolForge

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What is the IUPAC name of 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))?
The IUPAC name of 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) (CID 157255333) is 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)).
What is the SMILES notation for 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))?
The canonical SMILES for 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) is CC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Oc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Oc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.CC1(C)c2ccccc2Sc2c1ccc1c3cccnc3n(-c3[c-]c(Oc4[c-]c(-c5ccccn5)ccc4)ccc3)c21.CC1(C)c2ccccc2Sc2ccc3c4cccnc4n(-c4[c-]c(Oc5[c-]c(-c6ccccn6)ccc5)ccc4)c3c21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))?
The InChIKey is SPXJIUNZMSJGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H30N4O.2C37H25N3O2.2C37H25N3OS.6Pd/c1-43(2)36-20-6-7-22-39(36)46(30-14-4-3-5-15-30)41-37(43)24-23-34-35-19-12-26-45-42(35)47(40(34)41)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)38-21-8-9-25-44-38;1-43(2)36-20-6-7-22-38(36)46(30-14-4-3-5-15-30)39-24-23-34-35-19-12-26-45-42(35)47(41(34)40(39)43)31-16-11-18-33(28-31)48-32-17-10-13-29(27-32)37-21-8-9-25-44-37;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;1-37(2)30-15-3-4-17-33(30)42-35-31(37)19-18-28-29-14-9-21-39-36(29)40(34(28)35)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)32-16-5-6-20-38-32;1-37(2)30-15-3-4-17-32(30)42-33-19-18-28-29-14-9-21-39-36(29)40(35(28)34(33)37)25-11-8-13-27(23-25)41-26-12-7-10-24(22-26)31-16-5-6-20-38-31;;;;;;/h2*3-26H,1-2H3;4*3-21H,1-2H3;;;;;;/q6*-2;6*+2.
What are the key properties of 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+))?
14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) has a molecular weight of 4082.64 g/mol, XLogP of 58.45, 26 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-21-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-14-phenyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-3,5,14-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-oxa-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;14,14-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-21-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;21,21-dimethyl-3-[3-(3-pyridin-2-ylbenzene-2-id-1-yl)oxybenzene-2-id-1-yl]-14-thia-3,5-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene;hexakis(palladium(2+)) is sourced from PubChem (CID 157255333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).