2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

C40H17N9 — CID 171739754

About 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile

2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (PubChem CID 171739754) has the molecular formula C40H17N9 and a molecular weight of 623.64 g/mol. Its IUPAC name is 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
• PubChem CID: 171739754
• Molecular Formula: C40H17N9
• Molecular Weight: 623.64 g/mol
• Exact Mass: 623.16
• IUPAC Name: 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2C#N)c(C#N)c1
• InChI: InChI=1S/C40H17N9/c1-45-31-7-9-32(29(15-31)20-43)26-4-11-38-34(16-26)35-17-27(33-8-3-24(18-41)13-36(33)46-2)5-12-39(35)49(38)37-10-6-28(14-30(37)21-44)40-47-22-25(19-42)23-48-40/h3-17,22-23H
• InChIKey: WTLXUPABZPJUGI-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 134.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.64
LogP ≤ 5	9.16
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-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile (CID 171739754) is 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(-c3ncc(C#N)cn3)cc2C#N)c(C#N)c1.

What is the InChIKey of 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

The InChIKey is WTLXUPABZPJUGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H17N9/c1-45-31-7-9-32(29(15-31)20-43)26-4-11-38-34(16-26)35-17-27(33-8-3-24(18-41)13-36(33)46-2)5-12-39(35)49(38)37-10-6-28(14-30(37)21-44)40-47-22-25(19-42)23-48-40/h3-17,22-23H.

What are the key properties of 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile?

2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile has a molecular weight of 623.64 g/mol, XLogP of 9.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-cyano-4-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 171739754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).