9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))

C208H137F5N22OPd5S2 — CID 157361147

IUPAC9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)C(C)(C)c4ccccc4N6c4ccccc4)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)N(c4ccccc4)c4ccccc4C6(C)C)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6sc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C47H34FN5.C38H23FN4O.2C38H23FN4S.5Pd/c1-47(2)36-22-8-11-25-40(36)52(33-18-5-4-6-19-33)44-37(47)29-49-46-42(44)35-21-7-10-24-39(35)53(46)34-20-14-16-31(28-34)43(48)30-15-13-17-32(27-30)45-50-38-23-9-12-26-41(38)51(45)3;1-47(2)36-22-8-11-25-39(36)52(33-18-5-4-6-19-33)41-29-49-46-42(43(41)47)35-21-7-10-24-38(35)53(46)34-20-14-16-31(28-34)44(48)30-15-13-17-32(27-30)45-50-37-23-9-12-26-40(37)51(45)3;2*1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36;1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43;;;;;/h4-26,29,43H,1-3H3;4-26,29,44H,1-3H3;2*2-19,22,35H,1H3;2-19,22,36H,1H3;;;;;/q5*-2;5*+2
InChIKeyXPNMTLZCCZQABE-UHFFFAOYSA-N
MW3651.76 g/mol
LogP51.80
Rot. Bonds22

About 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))

9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) (PubChem CID 157361147) has the molecular formula C208H137F5N22OPd5S2 and a molecular weight of 3651.76 g/mol. Its IUPAC name is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)).

Molecular Properties

Compound Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))
PubChem CID157361147
Molecular FormulaC208H137F5N22OPd5S2
Molecular Weight3651.76 g/mol
Exact Mass3646.59
IUPAC Name9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))
SMILESCn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)C(C)(C)c4ccccc4N6c4ccccc4)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)N(c4ccccc4)c4ccccc4C6(C)C)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6sc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2]
InChIInChI=1S/2C47H34FN5.C38H23FN4O.2C38H23FN4S.5Pd/c1-47(2)36-22-8-11-25-40(36)52(33-18-5-4-6-19-33)44-37(47)29-49-46-42(44)35-21-7-10-24-39(35)53(46)34-20-14-16-31(28-34)43(48)30-15-13-17-32(27-30)45-50-38-23-9-12-26-41(38)51(45)3;1-47(2)36-22-8-11-25-39(36)52(33-18-5-4-6-19-33)41-29-49-46-42(43(41)47)35-21-7-10-24-38(35)53(46)34-20-14-16-31(28-34)44(48)30-15-13-17-32(27-30)45-50-37-23-9-12-26-40(37)51(45)3;2*1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36;1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43;;;;;/h4-26,29,43H,1-3H3;4-26,29,44H,1-3H3;2*2-19,22,35H,1H3;2-19,22,36H,1H3;;;;;/q5*-2;5*+2
InChIKeyXPNMTLZCCZQABE-UHFFFAOYSA-N
XLogP51.80
TPSA197.82 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms243
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003651.76
LogP ≤ 551.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))?
The IUPAC name of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) (CID 157361147) is 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)).
What is the SMILES notation for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))?
The canonical SMILES for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) is Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)C(C)(C)c4ccccc4N6c4ccccc4)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)N(c4ccccc4)c4ccccc4C6(C)C)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6c(cnc54)sc4ccccc46)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6oc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.Cn1c(-c2[c-]c(C(F)c3[c-]c(-n4c5ccccc5c5c6sc7ccccc7c6cnc54)ccc3)ccc2)nc2ccccc21.[Pd+2].[Pd+2].[Pd+2].[Pd+2].[Pd+2].
What is the InChIKey of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))?
The InChIKey is XPNMTLZCCZQABE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C47H34FN5.C38H23FN4O.2C38H23FN4S.5Pd/c1-47(2)36-22-8-11-25-40(36)52(33-18-5-4-6-19-33)44-37(47)29-49-46-42(44)35-21-7-10-24-39(35)53(46)34-20-14-16-31(28-34)43(48)30-15-13-17-32(27-30)45-50-38-23-9-12-26-41(38)51(45)3;1-47(2)36-22-8-11-25-39(36)52(33-18-5-4-6-19-33)41-29-49-46-42(43(41)47)35-21-7-10-24-38(35)53(46)34-20-14-16-31(28-34)44(48)30-15-13-17-32(27-30)45-50-37-23-9-12-26-40(37)51(45)3;2*1-42-32-18-6-4-16-30(32)41-37(42)25-12-8-10-23(20-25)35(39)24-11-9-13-26(21-24)43-31-17-5-2-15-28(31)34-36-29(22-40-38(34)43)27-14-3-7-19-33(27)44-36;1-42-31-18-6-4-16-29(31)41-37(42)25-12-8-10-23(20-25)36(39)24-11-9-13-26(21-24)43-30-17-5-2-14-27(30)35-34-28-15-3-7-19-32(28)44-33(34)22-40-38(35)43;;;;;/h4-26,29,43H,1-3H3;4-26,29,44H,1-3H3;2*2-19,22,35H,1H3;2-19,22,36H,1H3;;;;;/q5*-2;5*+2.
What are the key properties of 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+))?
9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) has a molecular weight of 3651.76 g/mol, XLogP of 51.80, 22 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14,14-dimethyl-21-phenyl-9,11,21-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-14-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene;9-[3-[fluoro-[3-(1-methylbenzimidazol-2-yl)benzene-2-id-1-yl]methyl]benzene-2-id-1-yl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene;pentakis(palladium(2+)) is sourced from PubChem (CID 157361147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).