1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

C44H26N4 — CID 140877419

IUPAC1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1cccc([N+]#[C-])c1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C44H26N4/c1-45-38-20-13-21-39(46-2)43(38)37-28-30(27-36-34-19-10-12-23-41(34)48(44(36)37)32-16-7-4-8-17-32)29-24-25-42-35(26-29)33-18-9-11-22-40(33)47(42)31-14-5-3-6-15-31/h3-28H
InChIKeyQZGQNTDKHFPKDX-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.32
Rot. Bonds4

About 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole

1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 140877419) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
PubChem CID140877419
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
SMILES[C-]#[N+]c1cccc([N+]#[C-])c1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C44H26N4/c1-45-38-20-13-21-39(46-2)43(38)37-28-30(27-36-34-19-10-12-23-41(34)48(44(36)37)32-16-7-4-8-17-32)29-24-25-42-35(26-29)33-18-9-11-22-40(33)47(42)31-14-5-3-6-15-31/h3-28H
InChIKeyQZGQNTDKHFPKDX-UHFFFAOYSA-N
XLogP12.32
TPSA18.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-phenyl-1,3,6-tris(9-phenylcarbazol-3-yl)carbazole
CID 126503545
3-[3-carbazol-9-yl-5-[2-(2-isocyanophenyl)phenyl]phenyl]-9-phenylcarbazole
CID 140774327
3-carbazol-9-yl-9-[4-(2,6-diisocyanophenyl)-2,6-diphenylphenyl]carbazole
CID 140903077
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760
3-carbazol-9-yl-9-phenyl-1-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 138705475
10-(9-phenylcarbazol-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 118517626
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
6-[9-(3,5-diphenylphenyl)carbazol-3-yl]-1,9-diphenylcarbazole
CID 170072372
1,3-diphenyl-9-(4-phenylphenyl)-6-[4-(6,8,9-triphenylcarbazol-3-yl)phenyl]carbazole
CID 121449228
6-(9-methylcarbazol-3-yl)-9-phenyl-1-(9-phenylcarbazol-3-yl)carbazole
CID 126630373
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 140731437
1-[9-(2-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole
CID 140759923

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole (CID 140877419) is 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is [C-]#[N+]c1cccc([N+]#[C-])c1-c1cc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc2c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is QZGQNTDKHFPKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-38-20-13-21-39(46-2)43(38)37-28-30(27-36-34-19-10-12-23-41(34)48(44(36)37)32-16-7-4-8-17-32)29-24-25-42-35(26-29)33-18-9-11-22-40(33)47(42)31-14-5-3-6-15-31/h3-28H.
What are the key properties of 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole?
1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 610.72 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diisocyanophenyl)-9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 140877419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).