9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole

C44H26N4 — CID 155604807

IUPAC9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c(-n2c3ccccc3c3cccc([N+]#[C-])c32)c1
InChIInChI=1S/C44H26N4/c1-45-32-24-27-34(43(28-32)48-42-17-8-5-12-37(42)38-13-9-14-39(46-2)44(38)48)31-20-18-29(19-21-31)30-22-25-33(26-23-30)47-40-15-6-3-10-35(40)36-11-4-7-16-41(36)47/h3-28H
InChIKeyNXUQDYHIIAJGIZ-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.32
Rot. Bonds4

About 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole

9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole (PubChem CID 155604807) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
PubChem CID155604807
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c(-n2c3ccccc3c3cccc([N+]#[C-])c32)c1
InChIInChI=1S/C44H26N4/c1-45-32-24-27-34(43(28-32)48-42-17-8-5-12-37(42)38-13-9-14-39(46-2)44(38)48)31-20-18-29(19-21-31)30-22-25-33(26-23-30)47-40-15-6-3-10-35(40)36-11-4-7-16-41(36)47/h3-28H
InChIKeyNXUQDYHIIAJGIZ-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-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[3-[3-(2-carbazol-9-yl-4-isocyanophenyl)-4-isocyanophenyl]phenyl]carbazole
CID 155605036
3-isocyano-9-(2-isocyanophenyl)-6-[9-(4-isocyanophenyl)carbazol-1-yl]carbazole
CID 140759921
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
2-(2-carbazol-9-ylcarbazol-9-yl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]carbazole-3-carbonitrile;7-carbazol-9-yl-9-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]carbazole-3-carbonitrile
CID 160800500
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[2-(4-carbazol-9-ylphenyl)-6-isocyano-4-phenylphenyl]-3-isocyanocarbazole
CID 140822457

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole?
The IUPAC name of 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole (CID 155604807) is 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole.
What is the SMILES notation for 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole?
The canonical SMILES for 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole is [C-]#[N+]c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)c(-n2c3ccccc3c3cccc([N+]#[C-])c32)c1.
What is the InChIKey of 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole?
The InChIKey is NXUQDYHIIAJGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-32-24-27-34(43(28-32)48-42-17-8-5-12-37(42)38-13-9-14-39(46-2)44(38)48)31-20-18-29(19-21-31)30-22-25-33(26-23-30)47-40-15-6-3-10-35(40)36-11-4-7-16-41(36)47/h3-28H.
What are the key properties of 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole?
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole 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 9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole is sourced from PubChem (CID 155604807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).