2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile

C82H50N8 — CID 155646657

About 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile

2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile (PubChem CID 155646657) has the molecular formula C82H50N8 and a molecular weight of 1147.36 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile
• PubChem CID: 155646657
• Molecular Formula: C82H50N8
• Molecular Weight: 1147.36 g/mol
• Exact Mass: 1146.42
• IUPAC Name: 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c(C#N)c(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c2)c1
• InChI: InChI=1S/C82H50N8/c1-84-67-24-14-23-57(41-67)66-46-81(89-77-37-29-58(62-25-33-73(85-49-62)53-15-6-2-7-16-53)42-68(77)69-43-59(30-38-78(69)89)63-26-34-74(86-50-63)54-17-8-3-9-18-54)72(48-83)82(47-66)90-79-39-31-60(64-27-35-75(87-51-64)55-19-10-4-11-20-55)44-70(79)71-45-61(32-40-80(71)90)65-28-36-76(88-52-65)56-21-12-5-13-22-56/h2-47,49-52H
• InChIKey: IAWMTOBSPGFWEA-UHFFFAOYSA-N
• XLogP: 20.89
• TPSA: 89.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1147.36
LogP ≤ 5	20.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile?

The IUPAC name of 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile (CID 155646657) is 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile.

What is the SMILES notation for 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile?

The canonical SMILES for 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile is [C-]#[N+]c1cccc(-c2cc(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c(C#N)c(-n3c4ccc(-c5ccc(-c6ccccc6)nc5)cc4c4cc(-c5ccc(-c6ccccc6)nc5)ccc43)c2)c1.

What is the InChIKey of 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile?

The InChIKey is IAWMTOBSPGFWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50N8/c1-84-67-24-14-23-57(41-67)66-46-81(89-77-37-29-58(62-25-33-73(85-49-62)53-15-6-2-7-16-53)42-68(77)69-43-59(30-38-78(69)89)63-26-34-74(86-50-63)54-17-8-3-9-18-54)72(48-83)82(47-66)90-79-39-31-60(64-27-35-75(87-51-64)55-19-10-4-11-20-55)44-70(79)71-45-61(32-40-80(71)90)65-28-36-76(88-52-65)56-21-12-5-13-22-56/h2-47,49-52H.

What are the key properties of 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile?

2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile has a molecular weight of 1147.36 g/mol, XLogP of 20.89, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3,6-bis(6-phenyl-3-pyridinyl)carbazol-9-yl]-4-(3-isocyanophenyl)benzonitrile is sourced from PubChem (CID 155646657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).