4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile

C64H37N3O2 — CID 170381152

About 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile

4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile (PubChem CID 170381152) has the molecular formula C64H37N3O2 and a molecular weight of 880.02 g/mol. Its IUPAC name is 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile
• PubChem CID: 170381152
• Molecular Formula: C64H37N3O2
• Molecular Weight: 880.02 g/mol
• Exact Mass: 879.29
• IUPAC Name: 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile
• SMILES: COc1ccc(-c2c3c4cccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc(c3c(-c3ccc(OC)cc3)c3c6ccc7c8cccc9cccc(c%10ccc(c23)c6c%107)c98)c54)cc1
• InChI: InChI=1S/C64H37N3O2/c1-68-43-24-16-39(17-25-43)56-61-50-11-5-10-49-54(67(41-20-12-36(34-65)13-21-41)42-22-14-37(35-66)15-23-42)33-32-51(58(49)50)62(61)57(40-18-26-44(69-2)27-19-40)64-53-31-29-48-46-9-4-7-38-6-3-8-45(55(38)46)47-28-30-52(63(56)64)60(53)59(47)48/h3-33H,1-2H3
• InChIKey: JSNCEOUGVBEXPQ-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 69.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.02
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile?

The IUPAC name of 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile (CID 170381152) is 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile.

What is the SMILES notation for 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile?

The canonical SMILES for 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile is COc1ccc(-c2c3c4cccc5c(N(c6ccc(C#N)cc6)c6ccc(C#N)cc6)ccc(c3c(-c3ccc(OC)cc3)c3c6ccc7c8cccc9cccc(c%10ccc(c23)c6c%107)c98)c54)cc1.

What is the InChIKey of 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile?

The InChIKey is JSNCEOUGVBEXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H37N3O2/c1-68-43-24-16-39(17-25-43)56-61-50-11-5-10-49-54(67(41-20-12-36(34-65)13-21-41)42-22-14-37(35-66)15-23-42)33-32-51(58(49)50)62(61)57(40-18-26-44(69-2)27-19-40)64-53-31-29-48-46-9-4-7-38-6-3-8-45(55(38)46)47-28-30-52(63(56)64)60(53)59(47)48/h3-33H,1-2H3.

What are the key properties of 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile?

4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile has a molecular weight of 880.02 g/mol, XLogP of 16.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[3,15-bis(4-methoxyphenyl)-8-decacyclo[18.12.2.15,9.121,25.02,16.04,14.017,33.030,34.013,36.029,35]hexatriaconta-1(32),2,4(14),5(36),6,8,10,12,15,17(33),18,20(34),21,23,25(35),26,28,30-octadecaenyl]-4-cyanoanilino)benzonitrile is sourced from PubChem (CID 170381152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).