2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C64H34N8 — CID 140846580

About 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 140846580) has the molecular formula C64H34N8 and a molecular weight of 915.03 g/mol. Its IUPAC name is 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

• Compound Name: 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
• PubChem CID: 140846580
• Molecular Formula: C64H34N8
• Molecular Weight: 915.03 g/mol
• Exact Mass: 914.29
• IUPAC Name: 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3[N+]#[C-])ccc1n2-c1cc(C#N)c(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)cc1-c1ccncc1
• InChI: InChI=1S/C64H34N8/c1-68-57-17-9-7-15-50(57)43-21-25-61-55(33-43)56-34-44(51-16-8-10-18-58(51)69-2)22-26-62(56)72(61)64-35-47(39-67)63(36-52(64)40-27-29-70-30-28-40)71-59-23-19-41(48-13-5-3-11-45(48)37-65)31-53(59)54-32-42(20-24-60(54)71)49-14-6-4-12-46(49)38-66/h3-36H
• InChIKey: UCJTZIJWHKGFNV-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 102.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.03
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?

The IUPAC name of 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 140846580) is 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

What is the SMILES notation for 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?

The canonical SMILES for 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is [C-]#[N+]c1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3[N+]#[C-])ccc1n2-c1cc(C#N)c(-n2c3ccc(-c4ccccc4C#N)cc3c3cc(-c4ccccc4C#N)ccc32)cc1-c1ccncc1.

What is the InChIKey of 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?

The InChIKey is UCJTZIJWHKGFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H34N8/c1-68-57-17-9-7-15-50(57)43-21-25-61-55(33-43)56-34-44(51-16-8-10-18-58(51)69-2)22-26-62(56)72(61)64-35-47(39-67)63(36-52(64)40-27-29-70-30-28-40)71-59-23-19-41(48-13-5-3-11-45(48)37-65)31-53(59)54-32-42(20-24-60(54)71)49-14-6-4-12-46(49)38-66/h3-36H.

What are the key properties of 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?

2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 915.03 g/mol, XLogP of 16.33, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-5-[3,6-bis(2-isocyanophenyl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 140846580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).