4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

C63H54N4 — CID 123819466

About 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (PubChem CID 123819466) has the molecular formula C63H54N4 and a molecular weight of 867.15 g/mol. Its IUPAC name is 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• PubChem CID: 123819466
• Molecular Formula: C63H54N4
• Molecular Weight: 867.15 g/mol
• Exact Mass: 866.43
• IUPAC Name: 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N2c3ccc(-c4ccc5c(c4)Cc4c-5c5ccccc5c5cc(-c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccc(C#N)cc6)ccc45)cc3C3(C)CCCCC23C)cc1
• InChI: InChI=1S/C63H54N4/c1-60-30-9-11-33-63(60,4)67(48-24-20-46(65-5)21-25-48)58-28-18-43(37-55(58)60)41-16-26-49-45(34-41)36-54-51-27-17-42(35-53(51)50-12-6-7-13-52(50)59(49)54)44-19-29-57-56(38-44)61(2)31-8-10-32-62(61,3)66(57)47-22-14-40(39-64)15-23-47/h6-7,12-29,34-35,37-38H,8-11,30-33,36H2,1-4H3
• InChIKey: ZNHDGIPUBOYGPN-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.15
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The IUPAC name of 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (CID 123819466) is 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(N2c3ccc(-c4ccc5c(c4)Cc4c-5c5ccccc5c5cc(-c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccc(C#N)cc6)ccc45)cc3C3(C)CCCCC23C)cc1.

What is the InChIKey of 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The InChIKey is ZNHDGIPUBOYGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H54N4/c1-60-30-9-11-33-63(60,4)67(48-24-20-46(65-5)21-25-48)58-28-18-43(37-55(58)60)41-16-26-49-45(34-41)36-54-51-27-17-42(35-53(51)50-12-6-7-13-52(50)59(49)54)44-19-29-57-56(38-44)61(2)31-8-10-32-62(61,3)66(57)47-22-14-40(39-64)15-23-47/h6-7,12-29,34-35,37-38H,8-11,30-33,36H2,1-4H3.

What are the key properties of 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile has a molecular weight of 867.15 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaenyl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is sourced from PubChem (CID 123819466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).