9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile

C43H20N8 — CID 159105255

About 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile

9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 159105255) has the molecular formula C43H20N8 and a molecular weight of 648.69 g/mol. Its IUPAC name is 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 159105255
• Molecular Formula: C43H20N8
• Molecular Weight: 648.69 g/mol
• Exact Mass: 648.18
• IUPAC Name: 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cc(C)cc(C#N)c2)c(-n2c3ccc([N+]#[C-])cc3c3cc([N+]#[C-])ccc32)c1[N+]#[C-]
• InChI: InChI=1S/C43H20N8/c1-25-16-27(24-45)18-28(17-25)32-10-15-41(50-37-11-6-26(23-44)19-33(37)34-20-29(46-2)7-12-38(34)50)42(49-5)43(32)51-39-13-8-30(47-3)21-35(39)36-22-31(48-4)9-14-40(36)51/h6-22H,1H3
• InChIKey: IAWGGIQUBJINQJ-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 74.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.69
LogP ≤ 5	11.80
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-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile (CID 159105255) is 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?

The canonical SMILES for 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc(-c2cc(C)cc(C#N)c2)c(-n2c3ccc([N+]#[C-])cc3c3cc([N+]#[C-])ccc32)c1[N+]#[C-].

What is the InChIKey of 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?

The InChIKey is IAWGGIQUBJINQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20N8/c1-25-16-27(24-45)18-28(17-25)32-10-15-41(50-37-11-6-26(23-44)19-33(37)34-20-29(46-2)7-12-38(34)50)42(49-5)43(32)51-39-13-8-30(47-3)21-35(39)36-22-31(48-4)9-14-40(36)51/h6-22H,1H3.

What are the key properties of 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile?

9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 648.69 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3-cyano-5-methylphenyl)-3-(3,6-diisocyanocarbazol-9-yl)-2-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 159105255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).