4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

C68H58N4 — CID 123254031

About 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile

4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (PubChem CID 123254031) has the molecular formula C68H58N4 and a molecular weight of 931.24 g/mol. Its IUPAC name is 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• PubChem CID: 123254031
• Molecular Formula: C68H58N4
• Molecular Weight: 931.24 g/mol
• Exact Mass: 930.47
• IUPAC Name: 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N2c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7ccc(C#N)cc7)ccc6c(-c6ccccc6)c5c4)cc3C3(C)CCCCC23C)cc1
• InChI: InChI=1S/C68H58N4/c1-65-36-12-14-38-67(65,3)71(53-28-20-45(44-69)21-29-53)61-34-24-50(42-59(61)65)48-22-32-55-57(40-48)63(46-16-8-6-9-17-46)56-33-23-49(41-58(56)64(55)47-18-10-7-11-19-47)51-25-35-62-60(43-51)66(2)37-13-15-39-68(66,4)72(62)54-30-26-52(70-5)27-31-54/h6-11,16-35,40-43H,12-15,36-39H2,1-4H3
• InChIKey: HQFLZSXFVZSYEU-UHFFFAOYSA-N
• XLogP: 18.57
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.24
LogP ≤ 5	18.57
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The IUPAC name of 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile (CID 123254031) is 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The canonical SMILES for 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is [C-]#[N+]c1ccc(N2c3ccc(-c4ccc5c(-c6ccccc6)c6cc(-c7ccc8c(c7)C7(C)CCCCC7(C)N8c7ccc(C#N)cc7)ccc6c(-c6ccccc6)c5c4)cc3C3(C)CCCCC23C)cc1.

What is the InChIKey of 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

The InChIKey is HQFLZSXFVZSYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58N4/c1-65-36-12-14-38-67(65,3)71(53-28-20-45(44-69)21-29-53)61-34-24-50(42-59(61)65)48-22-32-55-57(40-48)63(46-16-8-6-9-17-46)56-33-23-49(41-58(56)64(55)47-18-10-7-11-19-47)51-25-35-62-60(43-51)66(2)37-13-15-39-68(66,4)72(62)54-30-26-52(70-5)27-31-54/h6-11,16-35,40-43H,12-15,36-39H2,1-4H3.

What are the key properties of 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile?

4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile has a molecular weight of 931.24 g/mol, XLogP of 18.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[6-[9-(4-isocyanophenyl)-4b,8a-dimethyl-5,6,7,8-tetrahydrocarbazol-3-yl]-9,10-diphenylanthracen-2-yl]-4a,9a-dimethyl-1,2,3,4-tetrahydrocarbazol-9-yl]benzonitrile is sourced from PubChem (CID 123254031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).