9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

C56H30N8 — CID 155761318

About 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile

9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 155761318) has the molecular formula C56H30N8 and a molecular weight of 814.91 g/mol. Its IUPAC name is 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 155761318
• Molecular Formula: C56H30N8
• Molecular Weight: 814.91 g/mol
• Exact Mass: 814.26
• IUPAC Name: 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccccc1-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1-n1c2ccc([N+]#[C-])cc2c2cc([N+]#[C-])ccc21
• InChI: InChI=1S/C56H30N8/c1-58-38-22-26-51-44(30-38)43-29-35(34-57)21-25-50(43)63(51)49-19-11-10-17-41(49)55-42(56-61-47(36-13-6-4-7-14-36)33-48(62-56)37-15-8-5-9-16-37)18-12-20-54(55)64-52-27-23-39(59-2)31-45(52)46-32-40(60-3)24-28-53(46)64/h4-33H
• InChIKey: JMKXIXRABOUJRZ-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 72.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.91
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile (CID 155761318) is 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The canonical SMILES for 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccccc1-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cccc1-n1c2ccc([N+]#[C-])cc2c2cc([N+]#[C-])ccc21.

What is the InChIKey of 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

The InChIKey is JMKXIXRABOUJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H30N8/c1-58-38-22-26-51-44(30-38)43-29-35(34-57)21-25-50(43)63(51)49-19-11-10-17-41(49)55-42(56-61-47(36-13-6-4-7-14-36)33-48(62-56)37-15-8-5-9-16-37)18-12-20-54(55)64-52-27-23-39(59-2)31-45(52)46-32-40(60-3)24-28-53(46)64/h4-33H.

What are the key properties of 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile?

9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 814.91 g/mol, XLogP of 14.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(3,6-diisocyanocarbazol-9-yl)-6-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 155761318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).