2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile

C53H32N4O — CID 155450108

About 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile

2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile (PubChem CID 155450108) has the molecular formula C53H32N4O and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
• PubChem CID: 155450108
• Molecular Formula: C53H32N4O
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.26
• IUPAC Name: 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile
• SMILES: C=C/C=C\c1c(C)ccc2c1c1ccccc1n2-c1cc(C#N)c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4ccccc4ccc32)cc1C#N
• InChI: InChI=1S/C53H32N4O/c1-3-4-12-38-32(2)18-22-46-52(38)41-15-7-9-16-44(41)56(46)48-28-37(31-55)49(29-36(48)30-54)57-45-23-20-34(27-43(45)53-39-13-6-5-11-33(39)19-24-47(53)57)35-21-25-51-42(26-35)40-14-8-10-17-50(40)58-51/h3-29H,1H2,2H3/b12-4-
• InChIKey: SKTVETIBFVYVLS-QCDXTXTGSA-N
• XLogP: 13.85
• TPSA: 70.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?

The IUPAC name of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile (CID 155450108) is 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile.

What is the SMILES notation for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?

The canonical SMILES for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile is C=C/C=C\c1c(C)ccc2c1c1ccccc1n2-c1cc(C#N)c(-n2c3ccc(-c4ccc5oc6ccccc6c5c4)cc3c3c4ccccc4ccc32)cc1C#N.

What is the InChIKey of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?

The InChIKey is SKTVETIBFVYVLS-QCDXTXTGSA-N. The full InChI is InChI=1S/C53H32N4O/c1-3-4-12-38-32(2)18-22-46-52(38)41-15-7-9-16-44(41)56(46)48-28-37(31-55)49(29-36(48)30-54)57-45-23-20-34(27-43(45)53-39-13-6-5-11-33(39)19-24-47(53)57)35-21-25-51-42(26-35)40-14-8-10-17-50(40)58-51/h3-29H,1H2,2H3/b12-4-.

What are the key properties of 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile?

2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile has a molecular weight of 740.87 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1Z)-buta-1,3-dienyl]-3-methylcarbazol-9-yl]-5-(10-dibenzofuran-2-ylbenzo[c]carbazol-7-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 155450108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).