3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

C40H19F2N5 — CID 169284731

About 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile

3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (PubChem CID 169284731) has the molecular formula C40H19F2N5 and a molecular weight of 607.62 g/mol. Its IUPAC name is 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• PubChem CID: 169284731
• Molecular Formula: C40H19F2N5
• Molecular Weight: 607.62 g/mol
• Exact Mass: 607.16
• IUPAC Name: 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccccc2-c2cccc(F)c2F)c1
• InChI: InChI=1S/C40H19F2N5/c1-45-30-16-24(22-43)14-28(18-30)26-10-12-38-34(20-26)35-21-27(29-15-25(23-44)17-31(19-29)46-2)11-13-39(35)47(38)37-9-4-3-6-32(37)33-7-5-8-36(41)40(33)42/h3-21H
• InChIKey: ZFIUSPRPAMNCPR-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 61.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.62
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The IUPAC name of 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile (CID 169284731) is 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile.

What is the SMILES notation for 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The canonical SMILES for 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc([N+]#[C-])c4)ccc2n3-c2ccccc2-c2cccc(F)c2F)c1.

What is the InChIKey of 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

The InChIKey is ZFIUSPRPAMNCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H19F2N5/c1-45-30-16-24(22-43)14-28(18-30)26-10-12-38-34(20-26)35-21-27(29-15-25(23-44)17-31(19-29)46-2)11-13-39(35)47(38)37-9-4-3-6-32(37)33-7-5-8-36(41)40(33)42/h3-21H.

What are the key properties of 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile?

3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile has a molecular weight of 607.62 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(3-cyano-5-isocyanophenyl)-9-[2-(2,3-difluorophenyl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 169284731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).