4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile

C42H18N8 — CID 140720965

About 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile

4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 140720965) has the molecular formula C42H18N8 and a molecular weight of 634.66 g/mol. Its IUPAC name is 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 140720965
• Molecular Formula: C42H18N8
• Molecular Weight: 634.66 g/mol
• Exact Mass: 634.17
• IUPAC Name: 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc32)c([N+]#[C-])c1
• InChI: InChI=1S/C42H18N8/c1-46-30-18-29(24-45)42(36(21-30)48-3)50-38-11-7-5-9-32(38)34-20-27(13-15-40(34)50)26-12-14-39-33(19-26)31-8-4-6-10-37(31)49(39)41-28(23-44)16-25(22-43)17-35(41)47-2/h4-21H
• InChIKey: GHVVZWJJISDNMZ-UHFFFAOYSA-N
• XLogP: 10.82
• TPSA: 94.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.66
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 140720965) is 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4c(C#N)cc(C#N)cc4[N+]#[C-])ccc32)c([N+]#[C-])c1.

What is the InChIKey of 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is GHVVZWJJISDNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H18N8/c1-46-30-18-29(24-45)42(36(21-30)48-3)50-38-11-7-5-9-32(38)34-20-27(13-15-40(34)50)26-12-14-39-33(19-26)31-8-4-6-10-37(31)49(39)41-28(23-44)16-25(22-43)17-35(41)47-2/h4-21H.

What are the key properties of 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 634.66 g/mol, XLogP of 10.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[9-(2-cyano-4,6-diisocyanophenyl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 140720965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).