14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene

C144H91N13 — CID 160646634

About 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene

14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene (PubChem CID 160646634) has the molecular formula C144H91N13 and a molecular weight of 2003.40 g/mol. Its IUPAC name is 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene.

Molecular Properties

• Compound Name: 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene
• PubChem CID: 160646634
• Molecular Formula: C144H91N13
• Molecular Weight: 2003.40 g/mol
• Exact Mass: 2001.75
• IUPAC Name: 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene
• SMILES: [C-]#[N+]c1cccc(C#N)c1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc4c(c5c3[nH]c3ccccc35)N(c3cc(-c5ccccc5)nc(-c5ccccc5)n3)c3ccccc3-c3ccccc3-4)cc2)cc1.c1ccc(-n2c(-c3cccc(N4c5ccccc5-c5ccccc5-c5ccc6c(c54)c4ccccc4n6-c4ccccc4)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C52H34N4.C49H32N4.C43H25N5/c1-4-16-34(17-5-1)35-28-30-36(31-29-35)43-32-44-40-23-11-10-22-39(40)41-24-13-15-27-47(41)56(51(44)49-42-25-12-14-26-45(42)53-50(43)49)48-33-46(37-18-6-2-7-19-37)54-52(55-48)38-20-8-3-9-21-38;1-3-17-34(18-4-1)51-44-28-13-10-25-41(44)47-46(51)31-30-40-38-23-8-7-22-37(38)39-24-9-12-27-43(39)52(48(40)47)36-21-15-16-33(32-36)49-50-42-26-11-14-29-45(42)53(49)35-19-5-2-6-20-35;1-45-36-16-10-11-29(27-44)41(36)28-20-22-30(23-21-28)47-37-17-6-4-14-33(37)31-12-2-3-13-32(31)34-24-25-39-42(43(34)47)35-15-5-7-18-38(35)48(39)40-19-8-9-26-46-40/h1-33,53H;1-32H;2-26H
• InChIKey: RJWCXQUXHOOBSF-UHFFFAOYSA-N
• XLogP: 38.19
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2003.40
LogP ≤ 5	38.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The IUPAC name of 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene (CID 160646634) is 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene.

What is the SMILES notation for 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The canonical SMILES for 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene is [C-]#[N+]c1cccc(C#N)c1-c1ccc(N2c3ccccc3-c3ccccc3-c3ccc4c(c32)c2ccccc2n4-c2ccccn2)cc1.c1ccc(-c2ccc(-c3cc4c(c5c3[nH]c3ccccc35)N(c3cc(-c5ccccc5)nc(-c5ccccc5)n3)c3ccccc3-c3ccccc3-4)cc2)cc1.c1ccc(-n2c(-c3cccc(N4c5ccccc5-c5ccccc5-c5ccc6c(c54)c4ccccc4n6-c4ccccc4)c3)nc3ccccc32)cc1.

What is the InChIKey of 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

The InChIKey is RJWCXQUXHOOBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4.C49H32N4.C43H25N5/c1-4-16-34(17-5-1)35-28-30-36(31-29-35)43-32-44-40-23-11-10-22-39(40)41-24-13-15-27-47(41)56(51(44)49-42-25-12-14-26-45(42)53-50(43)49)48-33-46(37-18-6-2-7-19-37)54-52(55-48)38-20-8-3-9-21-38;1-3-17-34(18-4-1)51-44-28-13-10-25-41(44)47-46(51)31-30-40-38-23-8-7-22-37(38)39-24-9-12-27-43(39)52(48(40)47)36-21-15-16-33(32-36)49-50-42-26-11-14-29-45(42)53(49)35-19-5-2-6-20-35;1-45-36-16-10-11-29(27-44)41(36)28-20-22-30(23-21-28)47-37-17-6-4-14-33(37)31-12-2-3-13-32(31)34-24-25-39-42(43(34)47)35-15-5-7-18-38(35)48(39)40-19-8-9-26-46-40/h1-33,53H;1-32H;2-26H.

What are the key properties of 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene?

14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene has a molecular weight of 2003.40 g/mol, XLogP of 38.19, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-diphenylpyrimidin-4-yl)-25-(4-phenylphenyl)-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene;3-isocyano-2-[4-(23-pyridin-2-yl-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaen-14-yl)phenyl]benzonitrile;23-phenyl-14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-14,23-diazahexacyclo[13.11.0.02,7.08,13.016,24.017,22]hexacosa-1(15),2,4,6,8,10,12,16(24),17,19,21,25-dodecaene is sourced from PubChem (CID 160646634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).