9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole

C44H26N4 — CID 155603973

IUPAC9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccccc3c3c([N+]#[C-])cccc32)c1
InChIInChI=1S/C44H26N4/c1-45-30-25-26-36(43(28-30)48-41-23-10-7-19-37(41)44-38(46-2)20-12-24-42(44)48)33-16-4-3-15-32(33)29-13-11-14-31(27-29)47-39-21-8-5-17-34(39)35-18-6-9-22-40(35)47/h3-28H
InChIKeyQTCOZVZFGZDHBL-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.32
Rot. Bonds4

About 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole

9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole (PubChem CID 155603973) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
PubChem CID155603973
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccccc3c3c([N+]#[C-])cccc32)c1
InChIInChI=1S/C44H26N4/c1-45-30-25-26-36(43(28-30)48-41-23-10-7-19-37(41)44-38(46-2)20-12-24-42(44)48)33-16-4-3-15-32(33)29-13-11-14-31(27-29)47-39-21-8-5-17-34(39)35-18-6-9-22-40(35)47/h3-28H
InChIKeyQTCOZVZFGZDHBL-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-[3-[3-(2-carbazol-9-yl-4-isocyanophenyl)-4-isocyanophenyl]phenyl]carbazole
CID 155605036
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603678
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604204
2-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-(4-isocyanocarbazol-9-yl)benzonitrile
CID 177256897
1-(3-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole
CID 140760424
9-[2-[6-(3-carbazol-9-ylphenyl)-2,3-diisocyanophenyl]phenyl]-3-isocyanocarbazole
CID 155603778
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole?
The IUPAC name of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole (CID 155603973) is 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole.
What is the SMILES notation for 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole?
The canonical SMILES for 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole is [C-]#[N+]c1ccc(-c2ccccc2-c2cccc(-n3c4ccccc4c4ccccc43)c2)c(-n2c3ccccc3c3c([N+]#[C-])cccc32)c1.
What is the InChIKey of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole?
The InChIKey is QTCOZVZFGZDHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-30-25-26-36(43(28-30)48-41-23-10-7-19-37(41)44-38(46-2)20-12-24-42(44)48)33-16-4-3-15-32(33)29-13-11-14-31(27-29)47-39-21-8-5-17-34(39)35-18-6-9-22-40(35)47/h3-28H.
What are the key properties of 9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole?
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-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-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-4-isocyanocarbazole is sourced from PubChem (CID 155603973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).