14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C139H92N14O — CID 161365930

About 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 161365930) has the molecular formula C139H92N14O and a molecular weight of 1974.36 g/mol. Its IUPAC name is 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 161365930
• Molecular Formula: C139H92N14O
• Molecular Weight: 1974.36 g/mol
• Exact Mass: 1972.76
• IUPAC Name: 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-n2c(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc3ccccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6ocnc6c5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1
• InChI: InChI=1S/C42H30N4.C37H24N4.C31H19N3O.C29H19N3/c1-42(2)33-19-11-9-17-31(33)37-34(42)25-26-36-38(37)32-18-10-12-20-35(32)46(36)41-44-39(29-15-7-4-8-16-29)43-40(45-41)30-23-21-28(22-24-30)27-13-5-3-6-14-27;1-3-13-25(14-4-1)39-30-20-10-7-17-27(30)35-33(39)23-24-34-36(35)28-18-8-11-21-31(28)41(34)37-38-29-19-9-12-22-32(29)40(37)26-15-5-2-6-16-26;1-2-8-20(9-3-1)33-25-12-6-4-10-22(25)30-27(33)15-16-28-31(30)23-11-5-7-13-26(23)34(28)21-14-17-29-24(18-21)32-19-35-29;1-2-10-20(11-3-1)31-23-14-6-4-12-21(23)28-25(31)17-18-26-29(28)22-13-5-7-15-24(22)32(26)27-16-8-9-19-30-27/h3-26H,1-2H3;1-24H;1-19H;1-19H
• InChIKey: VPUQFCSXKUPZBT-UHFFFAOYSA-N
• XLogP: 34.79
• TPSA: 129.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.36
LogP ≤ 5	34.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 161365930) is 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.c1ccc(-n2c(-n3c4ccccc4c4c5c6ccccc6n(-c6ccccc6)c5ccc43)nc3ccccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6ocnc6c5)c4ccc32)cc1.c1ccc(-n2c3ccccc3c3c4c5ccccc5n(-c5ccccn5)c4ccc32)cc1.

What is the InChIKey of 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is VPUQFCSXKUPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4.C37H24N4.C31H19N3O.C29H19N3/c1-42(2)33-19-11-9-17-31(33)37-34(42)25-26-36-38(37)32-18-10-12-20-35(32)46(36)41-44-39(29-15-7-4-8-16-29)43-40(45-41)30-23-21-28(22-24-30)27-13-5-3-6-14-27;1-3-13-25(14-4-1)39-30-20-10-7-17-27(30)35-33(39)23-24-34-36(35)28-18-8-11-21-31(28)41(34)37-38-29-19-9-12-22-32(29)40(37)26-15-5-2-6-16-26;1-2-8-20(9-3-1)33-25-12-6-4-10-22(25)30-27(33)15-16-28-31(30)23-11-5-7-13-26(23)34(28)21-14-17-29-24(18-21)32-19-35-29;1-2-10-20(11-3-1)31-23-14-6-4-12-21(23)28-25(31)17-18-26-29(28)22-13-5-7-15-24(22)32(26)27-16-8-9-19-30-27/h3-26H,1-2H3;1-24H;1-19H;1-19H.

What are the key properties of 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 1974.36 g/mol, XLogP of 34.79, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-1,3-benzoxazole;9-phenyl-14-(1-phenylbenzimidazol-2-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-phenyl-14-pyridin-2-yl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 161365930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).