9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile

C47H28N4O — CID 140822776

About 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile

9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 140822776) has the molecular formula C47H28N4O and a molecular weight of 664.77 g/mol. Its IUPAC name is 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 140822776
• Molecular Formula: C47H28N4O
• Molecular Weight: 664.77 g/mol
• Exact Mass: 664.23
• IUPAC Name: 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccc6c(c54)C(C)(C)c4ccccc4-6)cc3c2c1
• InChI: InChI=1S/C47H28N4O/c1-47(2)39-10-6-4-8-31(39)33-16-17-34-32-9-5-7-11-40(32)51(46(34)45(33)47)30-15-21-44-38(25-30)37-24-29(14-20-43(37)52-44)50-41-18-12-27(26-48)22-35(41)36-23-28(49-3)13-19-42(36)50/h4-25H,1-2H3
• InChIKey: SVUYAGVOLFBAAB-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.77
LogP ≤ 5	12.51
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 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile (CID 140822776) is 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The canonical SMILES for 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2oc3ccc(-n4c5ccccc5c5ccc6c(c54)C(C)(C)c4ccccc4-6)cc3c2c1.

What is the InChIKey of 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The InChIKey is SVUYAGVOLFBAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4O/c1-47(2)39-10-6-4-8-31(39)33-16-17-34-32-9-5-7-11-40(32)51(46(34)45(33)47)30-15-21-44-38(25-30)37-24-29(14-20-43(37)52-44)50-41-18-12-27(26-48)22-35(41)36-23-28(49-3)13-19-42(36)50/h4-25H,1-2H3.

What are the key properties of 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile?

9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 664.77 g/mol, XLogP of 12.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 140822776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).