14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene

C151H98N18O2S — CID 158011389

About 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene

14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene (PubChem CID 158011389) has the molecular formula C151H98N18O2S and a molecular weight of 2228.64 g/mol. Its IUPAC name is 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene
• PubChem CID: 158011389
• Molecular Formula: C151H98N18O2S
• Molecular Weight: 2228.64 g/mol
• Exact Mass: 2226.78
• IUPAC Name: 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene
• SMILES: CC1(C)C2=C(c3ccccc31)N(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc1-c1cnccc12.c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4cnccc4-c4sc5ccccc5c43)n2)cc1.c1ccc(-c2nc3cc(N4c5ccccc5-c5ccncc5-c5oc6ccccc6c54)ccc3n2-c2ccccc2)cc1.c1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4ccccc4-5)cc32)cc1
• InChI: InChI=1S/C42H26N4O.C38H24N4O.C37H27N5.C34H21N5S/c1-3-12-27(13-4-1)42(28-14-5-2-6-15-28)34-19-11-22-44-38(34)39-35(42)24-29(25-45-39)46-36-20-10-9-18-33(36)41-40(46)32-17-8-7-16-30(32)31-21-23-43-26-37(31)47-41;1-3-11-25(12-4-1)38-40-32-23-27(19-20-34(32)42(38)26-13-5-2-6-14-26)41-33-17-9-7-15-29(33)28-21-22-39-24-31(28)37-36(41)30-16-8-10-18-35(30)43-37;1-37(2)30-19-11-9-18-28(30)33-32(37)27-21-22-38-23-29(27)26-17-10-12-20-31(26)42(33)36-40-34(24-13-5-3-6-14-24)39-35(41-36)25-15-7-4-8-16-25;1-3-11-22(12-4-1)32-36-33(23-13-5-2-6-14-23)38-34(37-32)39-28-17-9-7-15-24(28)27-21-35-20-19-25(27)31-30(39)26-16-8-10-18-29(26)40-31/h1-26H;1-24H;3-23H,1-2H3;1-21H
• InChIKey: FEXSQPRBFKYPQC-UHFFFAOYSA-N
• XLogP: 37.08
• TPSA: 209.52 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2228.64
LogP ≤ 5	37.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene?

The IUPAC name of 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene (CID 158011389) is 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene.

What is the SMILES notation for 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene?

The canonical SMILES for 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene is CC1(C)C2=C(c3ccccc31)N(c1nc(-c3ccccc3)nc(-c3ccccc3)n1)c1ccccc1-c1cnccc12.c1ccc(-c2nc(-c3ccccc3)nc(N3c4ccccc4-c4cnccc4-c4sc5ccccc5c43)n2)cc1.c1ccc(-c2nc3cc(N4c5ccccc5-c5ccncc5-c5oc6ccccc6c54)ccc3n2-c2ccccc2)cc1.c1ccc(C2(c3ccccc3)c3cccnc3-c3ncc(-n4c5c(c6ccccc64)Oc4cnccc4-c4ccccc4-5)cc32)cc1.

What is the InChIKey of 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene?

The InChIKey is FEXSQPRBFKYPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O.C38H24N4O.C37H27N5.C34H21N5S/c1-3-12-27(13-4-1)42(28-14-5-2-6-15-28)34-19-11-22-44-38(34)39-35(42)24-29(25-45-39)46-36-20-10-9-18-33(36)41-40(46)32-17-8-7-16-30(32)31-21-23-43-26-37(31)47-41;1-3-11-25(12-4-1)38-40-32-23-27(19-20-34(32)42(38)26-13-5-2-6-14-26)41-33-17-9-7-15-29(33)28-21-22-39-24-31(28)37-36(41)30-16-8-10-18-35(30)43-37;1-37(2)30-19-11-9-18-28(30)33-32(37)27-21-22-38-23-29(27)26-17-10-12-20-31(26)42(33)36-40-34(24-13-5-3-6-14-24)39-35(41-36)25-15-7-4-8-16-25;1-3-11-22(12-4-1)32-36-33(23-13-5-2-6-14-23)38-34(37-32)39-28-17-9-7-15-24(28)27-21-35-20-19-25(27)31-30(39)26-16-8-10-18-29(26)40-31/h1-26H;1-24H;3-23H,1-2H3;1-21H.

What are the key properties of 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene?

14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene has a molecular weight of 2228.64 g/mol, XLogP of 37.08, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(1,2-diphenylbenzimidazol-5-yl)-22-oxa-4,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;22-(8,8-diphenyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl)-14-oxa-11,22-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2,4,6,8(13),9,11,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22,22-dimethyl-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene;14-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-thia-5,14-diazapentacyclo[13.7.0.02,7.08,13.016,21]docosa-1(15),2(7),3,5,8,10,12,16,18,20-decaene is sourced from PubChem (CID 158011389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).