4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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

C65H58N4 — CID 123456647

About 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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]-21,21-dimethyl-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 123456647) has the molecular formula C65H58N4 and a molecular weight of 895.21 g/mol. Its IUPAC name is 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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]-21,21-dimethyl-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: 123456647
• Molecular Formula: C65H58N4
• Molecular Weight: 895.21 g/mol
• Exact Mass: 894.47
• IUPAC Name: 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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)C(C)(C)c4c-5c5ccccc5c5cc(-c6ccc7c(c6)C6(C)CCCCC6(C)N7c6ccc(C#N)cc6)ccc45)cc3C3(C)CCCCC23C)cc1
• InChI: InChI=1S/C65H58N4/c1-61(2)54-37-43(45-21-31-58-56(39-45)63(4)33-11-13-35-65(63,6)69(58)48-26-22-46(67-7)23-27-48)19-29-52(54)59-50-15-9-8-14-49(50)53-36-42(18-28-51(53)60(59)61)44-20-30-57-55(38-44)62(3)32-10-12-34-64(62,5)68(57)47-24-16-41(40-66)17-25-47/h8-9,14-31,36-39H,10-13,32-35H2,1-6H3
• InChIKey: DKTGSQKMTNZQKM-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.21
LogP ≤ 5	17.54
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]-21,21-dimethyl-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]-21,21-dimethyl-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 123456647) is 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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]-21,21-dimethyl-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]-21,21-dimethyl-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)C(C)(C)c4c-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]-21,21-dimethyl-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 DKTGSQKMTNZQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H58N4/c1-61(2)54-37-43(45-21-31-58-56(39-45)63(4)33-11-13-35-65(63,6)69(58)48-26-22-46(67-7)23-27-48)19-29-52(54)59-50-15-9-8-14-49(50)53-36-42(18-28-51(53)60(59)61)44-20-30-57-55(38-44)62(3)32-10-12-34-64(62,5)68(57)47-24-16-41(40-66)17-25-47/h8-9,14-31,36-39H,10-13,32-35H2,1-6H3.

What are the key properties of 4-[6-[18-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-21,21-dimethyl-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]-21,21-dimethyl-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 895.21 g/mol, XLogP of 17.54, 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]-21,21-dimethyl-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 123456647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).