9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole

C35H22N4 — CID 140903137

IUPAC9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C35H22N4/c1-36-31-22-26(20-21-34(31)39-32-18-10-8-16-27(32)28-17-9-11-19-33(28)39)30-23-29(24-12-4-2-5-13-24)37-35(38-30)25-14-6-3-7-15-25/h2-23H
InChIKeyMJKPWPNJJCFRIF-UHFFFAOYSA-N
MW498.59 g/mol
LogP9.13
Rot. Bonds4

About 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole (PubChem CID 140903137) has the molecular formula C35H22N4 and a molecular weight of 498.59 g/mol. Its IUPAC name is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole.

Molecular Properties

Compound Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
PubChem CID140903137
Molecular FormulaC35H22N4
Molecular Weight498.59 g/mol
Exact Mass498.18
IUPAC Name9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
SMILES[C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C35H22N4/c1-36-31-22-26(20-21-34(31)39-32-18-10-8-16-27(32)28-17-9-11-19-33(28)39)30-23-29(24-12-4-2-5-13-24)37-35(38-30)25-14-6-3-7-15-25/h2-23H
InChIKeyMJKPWPNJJCFRIF-UHFFFAOYSA-N
XLogP9.13
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]carbazole
CID 166509952
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]phenyl]phenyl]carbazole
CID 140779361
4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2,6-diisocyanophenyl]carbazole
CID 140779278
9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole
CID 155761293
5-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,6-diphenylpyrimidin-4-yl)benzonitrile;5-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,6-diphenylpyrimidin-4-yl)-4-isocyanobenzonitrile;4-[6-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-2-(4-cyanophenyl)pyrimidin-4-yl]benzonitrile;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole;3-carbazol-9-yl-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;9-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 158189610
3,6-di(carbazol-9-yl)-9-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-diisocyanophenyl]phenyl]phenyl]carbazole
CID 140779340
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diisocyanophenyl]carbazole
CID 140903292
9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole
CID 155761350
9-[4-(4,6-diphenylpyrimidin-2-yl)-5-isocyano-2-[3-(4-methylphenyl)carbazol-9-yl]phenyl]-3-(4-methylphenyl)carbazole
CID 161310460
9-[2,4-bis(2,6-diphenylpyrimidin-4-yl)phenyl]-2,7-di(carbazol-9-yl)carbazole
CID 137421412
3-carbazol-9-yl-9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole;9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-diphenylcarbazole;9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-isocyanocarbazole;9-[2-(2-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-phenylcarbazole
CID 157464609

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole?
The IUPAC name of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole (CID 140903137) is 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole.
What is the SMILES notation for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole?
The canonical SMILES for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole is [C-]#[N+]c1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole?
The InChIKey is MJKPWPNJJCFRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N4/c1-36-31-22-26(20-21-34(31)39-32-18-10-8-16-27(32)28-17-9-11-19-33(28)39)30-23-29(24-12-4-2-5-13-24)37-35(38-30)25-14-6-3-7-15-25/h2-23H.
What are the key properties of 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole?
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole has a molecular weight of 498.59 g/mol, XLogP of 9.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole is sourced from PubChem (CID 140903137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).