3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile

C48H29N5 — CID 140794194

About 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile

3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile (PubChem CID 140794194) has the molecular formula C48H29N5 and a molecular weight of 675.80 g/mol. Its IUPAC name is 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile
• PubChem CID: 140794194
• Molecular Formula: C48H29N5
• Molecular Weight: 675.80 g/mol
• Exact Mass: 675.24
• IUPAC Name: 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2C#N)ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c1C#N
• InChI: InChI=1S/C48H29N5/c1-48(2)39-16-8-4-15-37(39)45-40(48)24-22-36-34-14-7-11-19-43(34)53(47(36)45)44-25-23-35(46(51-3)38(44)28-50)31-21-20-30(26-29(31)27-49)52-41-17-9-5-12-32(41)33-13-6-10-18-42(33)52/h4-26H,1-2H3
• InChIKey: QQZIQFXWJMXULJ-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 61.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.80
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile?

The IUPAC name of 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile (CID 140794194) is 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile.

What is the SMILES notation for 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile?

The canonical SMILES for 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile is [C-]#[N+]c1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2C#N)ccc(-n2c3ccccc3c3ccc4c(c32)-c2ccccc2C4(C)C)c1C#N.

What is the InChIKey of 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile?

The InChIKey is QQZIQFXWJMXULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5/c1-48(2)39-16-8-4-15-37(39)45-40(48)24-22-36-34-14-7-11-19-43(34)53(47(36)45)44-25-23-35(46(51-3)38(44)28-50)31-21-20-30(26-29(31)27-49)52-41-17-9-5-12-32(41)33-13-6-10-18-42(33)52/h4-26H,1-2H3.

What are the key properties of 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile?

3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile has a molecular weight of 675.80 g/mol, XLogP of 12.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbazol-9-yl-2-cyanophenyl)-6-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-2-isocyanobenzonitrile is sourced from PubChem (CID 140794194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).