9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C117H70F3N11 — CID 159307545

About 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 159307545) has the molecular formula C117H70F3N11 and a molecular weight of 1686.92 g/mol. Its IUPAC name is 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 159307545
• Molecular Formula: C117H70F3N11
• Molecular Weight: 1686.92 g/mol
• Exact Mass: 1685.58
• IUPAC Name: 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: Cc1cc(-n2c3ccncc3c3c4ccc5ccc(-c6ccccc6)c6ccc(cc32)c4c56)cc(C(F)(F)F)c1.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7c(ccc4c57)cc4c6c5cnccc5n4-c4ccccc4)nc3)nc3ccccc32)cc1.c1ccc(-n2c3ccncc3c3c4ccc5ccc(-c6cccc(-c7ccncc7)n6)c6ccc(cc32)c4c56)cc1
• InChI: InChI=1S/C45H27N5.C37H22N4.C35H21F3N2/c1-3-9-31(10-4-1)49-39-23-24-46-27-36(39)44-35-21-16-28-15-19-33(34-20-17-29(25-41(44)49)43(35)42(28)34)37-22-18-30(26-47-37)45-48-38-13-7-8-14-40(38)50(45)32-11-5-2-6-12-32;1-2-5-26(6-3-1)41-33-17-20-39-22-30(33)37-29-14-10-24-9-12-27(28-13-11-25(21-34(37)41)36(29)35(24)28)32-8-4-7-31(40-32)23-15-18-38-19-16-23;1-20-15-24(35(36,37)38)18-25(16-20)40-30-13-14-39-19-29(30)34-28-12-8-22-7-10-26(21-5-3-2-4-6-21)27-11-9-23(17-31(34)40)33(28)32(22)27/h1-27H;1-22H;2-19H,1H3
• InChIKey: LCCLPHCSKDEBEC-UHFFFAOYSA-N
• XLogP: 30.41
• TPSA: 109.95 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.92
LogP ≤ 5	30.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 159307545) is 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is Cc1cc(-n2c3ccncc3c3c4ccc5ccc(-c6ccccc6)c6ccc(cc32)c4c56)cc(C(F)(F)F)c1.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7c(ccc4c57)cc4c6c5cnccc5n4-c4ccccc4)nc3)nc3ccccc32)cc1.c1ccc(-n2c3ccncc3c3c4ccc5ccc(-c6cccc(-c7ccncc7)n6)c6ccc(cc32)c4c56)cc1.

What is the InChIKey of 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is LCCLPHCSKDEBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5.C37H22N4.C35H21F3N2/c1-3-9-31(10-4-1)49-39-23-24-46-27-36(39)44-35-21-16-28-15-19-33(34-20-17-29(25-41(44)49)43(35)42(28)34)37-22-18-30(26-47-37)45-48-38-13-7-8-14-40(38)50(45)32-11-5-2-6-12-32;1-2-5-26(6-3-1)41-33-17-20-39-22-30(33)37-29-14-10-24-9-12-27(28-13-11-25(21-34(37)41)36(29)35(24)28)32-8-4-7-31(40-32)23-15-18-38-19-16-23;1-20-15-24(35(36,37)38)18-25(16-20)40-30-13-14-39-19-29(30)34-28-12-8-22-7-10-26(21-5-3-2-4-6-21)27-11-9-23(17-31(34)40)33(28)32(22)27/h1-27H;1-22H;2-19H,1H3.

What are the key properties of 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 1686.92 g/mol, XLogP of 30.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-methyl-5-(trifluoromethyl)phenyl]-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene;9-phenyl-16-(6-pyridin-4-yl-2-pyridinyl)-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 159307545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).