9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

C114H68N12 — CID 160774939

About 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene

9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (PubChem CID 160774939) has the molecular formula C114H68N12 and a molecular weight of 1605.88 g/mol. Its IUPAC name is 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
• PubChem CID: 160774939
• Molecular Formula: C114H68N12
• Molecular Weight: 1605.88 g/mol
• Exact Mass: 1604.57
• IUPAC Name: 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene
• SMILES: c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cccc6ccc(cc32)c4c65)c1.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7c(ccc4c57)cc4c6c5ncccc5n4-c4ccccc4)cc3)nc3ccccc32)cc1.c1ccc(-n2c3cccnc3c3c4ccc5ccc(-c6cccc(-c7ccncc7)n6)c6ccc(cc32)c4c56)cc1
• InChI: InChI=1S/C46H28N4.C37H22N4.C31H18N4/c1-3-10-33(11-4-1)49-40-16-9-27-47-45(40)44-37-26-22-30-21-24-35(36-25-23-32(28-41(44)49)43(37)42(30)36)29-17-19-31(20-18-29)46-48-38-14-7-8-15-39(38)50(46)34-12-5-2-6-13-34;1-2-6-26(7-3-1)41-32-10-5-19-39-37(32)36-29-16-12-24-11-14-27(28-15-13-25(22-33(36)41)35(29)34(24)28)31-9-4-8-30(40-31)23-17-20-38-21-18-23;1-4-20-9-10-22-18-26-30(23-12-11-21(5-1)28(20)29(22)23)31-25(7-3-15-33-31)35(26)27-8-2-6-24(34-27)19-13-16-32-17-14-19/h1-28H;1-22H;1-18H
• InChIKey: RZUYZRCKDWNNRB-UHFFFAOYSA-N
• XLogP: 28.48
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.88
LogP ≤ 5	28.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene (CID 160774939) is 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is c1cc(-c2ccncc2)nc(-n2c3cccnc3c3c4ccc5cccc6ccc(cc32)c4c65)c1.c1ccc(-n2c(-c3ccc(-c4ccc5ccc6c7c(ccc4c57)cc4c6c5ncccc5n4-c4ccccc4)cc3)nc3ccccc32)cc1.c1ccc(-n2c3cccnc3c3c4ccc5ccc(-c6cccc(-c7ccncc7)n6)c6ccc(cc32)c4c56)cc1.

What is the InChIKey of 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

The InChIKey is RZUYZRCKDWNNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4.C37H22N4.C31H18N4/c1-3-10-33(11-4-1)49-40-16-9-27-47-45(40)44-37-26-22-30-21-24-35(36-25-23-32(28-41(44)49)43(37)42(30)36)29-17-19-31(20-18-29)46-48-38-14-7-8-15-39(38)50(46)34-12-5-2-6-13-34;1-2-6-26(7-3-1)41-32-10-5-19-39-37(32)36-29-16-12-24-11-14-27(28-15-13-25(22-33(36)41)35(29)34(24)28)31-9-4-8-30(40-31)23-17-20-38-21-18-23;1-4-20-9-10-22-18-26-30(23-12-11-21(5-1)28(20)29(22)23)31-25(7-3-15-33-31)35(26)27-8-2-6-24(34-27)19-13-16-32-17-14-19/h1-28H;1-22H;1-18H.

What are the key properties of 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene?

9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene has a molecular weight of 1605.88 g/mol, XLogP of 28.48, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-16-[4-(1-phenylbenzimidazol-2-yl)phenyl]-4,9-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)-4,9-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-(6-pyridin-4-yl-2-pyridinyl)-4,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 160774939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).