9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole

C44H26N4 — CID 155604945

IUPAC9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C44H26N4/c1-45-32-22-24-43-39(27-32)38-17-5-8-20-42(38)48(43)44-28-33(46-2)21-23-35(44)31-13-9-11-29(25-31)30-12-10-14-34(26-30)47-40-18-6-3-15-36(40)37-16-4-7-19-41(37)47/h3-28H
InChIKeyPKDWJKOUTGHUSM-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.32
Rot. Bonds4

About 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole

9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole (PubChem CID 155604945) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
PubChem CID155604945
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C44H26N4/c1-45-32-22-24-43-39(27-32)38-17-5-8-20-42(38)48(43)44-28-33(46-2)21-23-35(44)31-13-9-11-29(25-31)30-12-10-14-34(26-30)47-40-18-6-3-15-36(40)37-16-4-7-19-41(37)47/h3-28H
InChIKeyPKDWJKOUTGHUSM-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

3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[3-[3-(2-carbazol-9-yl-4-isocyanophenyl)-4-isocyanophenyl]phenyl]carbazole
CID 155605036
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
CID 155603973
3-carbazol-9-yl-5-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603562
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole
CID 155603778
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
1-(3-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole
CID 140760424
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073

Frequently Asked Questions

What is the IUPAC name of 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The IUPAC name of 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole (CID 155604945) is 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The canonical SMILES for 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc(-c2cccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)c2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1.
What is the InChIKey of 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The InChIKey is PKDWJKOUTGHUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-32-22-24-43-39(27-32)38-17-5-8-20-42(38)48(43)44-28-33(46-2)21-23-35(44)31-13-9-11-29(25-31)30-12-10-14-34(26-30)47-40-18-6-3-15-36(40)37-16-4-7-19-41(37)47/h3-28H.
What are the key properties of 9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-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-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole is sourced from PubChem (CID 155604945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).