4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

C52H26N8 — CID 153486616

About 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile

4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153486616) has the molecular formula C52H26N8 and a molecular weight of 762.84 g/mol. Its IUPAC name is 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 153486616
• Molecular Formula: C52H26N8
• Molecular Weight: 762.84 g/mol
• Exact Mass: 762.23
• IUPAC Name: 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cncc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2-c2cccc(C#N)c2)c([N+]#[C-])c1
• InChI: InChI=1S/C52H26N8/c1-56-38-17-19-40(45(26-38)57-2)35-16-21-49-44(25-35)42-11-4-6-13-47(42)60(49)51-31-58-30-50(52(51)36-9-7-8-32(22-36)27-53)59-46-12-5-3-10-41(46)43-24-34(15-20-48(43)59)39-18-14-33(28-54)23-37(39)29-55/h3-26,30-31H
• InChIKey: RNLULFJGOHFRSW-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 102.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.84
LogP ≤ 5	12.99
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 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 153486616) is 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cncc(-n3c4ccccc4c4cc(-c5ccc(C#N)cc5C#N)ccc43)c2-c2cccc(C#N)c2)c([N+]#[C-])c1.

What is the InChIKey of 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The InChIKey is RNLULFJGOHFRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H26N8/c1-56-38-17-19-40(45(26-38)57-2)35-16-21-49-44(25-35)42-11-4-6-13-47(42)60(49)51-31-58-30-50(52(51)36-9-7-8-32(22-36)27-53)59-46-12-5-3-10-41(46)43-24-34(15-20-48(43)59)39-18-14-33(28-54)23-37(39)29-55/h3-26,30-31H.

What are the key properties of 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 762.84 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[4-(3-cyanophenyl)-5-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-pyridinyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153486616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).