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

C44H26N4 — CID 155604204

IUPAC9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C44H26N4/c1-45-30-22-26-43-39(27-30)37-15-7-10-18-42(37)48(43)44-28-31(46-2)21-25-38(44)34-12-4-3-11-33(34)29-19-23-32(24-20-29)47-40-16-8-5-13-35(40)36-14-6-9-17-41(36)47/h3-28H
InChIKeyRLKDPYHUBPRYIL-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.32
Rot. Bonds4

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

9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole (PubChem CID 155604204) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
PubChem CID155604204
Molecular FormulaC44H26N4
Molecular Weight610.72 g/mol
Exact Mass610.22
IUPAC Name9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1
InChIInChI=1S/C44H26N4/c1-45-30-22-26-43-39(27-30)37-15-7-10-18-42(37)48(43)44-28-31(46-2)21-25-38(44)34-12-4-3-11-33(34)29-19-23-32(24-20-29)47-40-16-8-5-13-35(40)36-14-6-9-17-41(36)47/h3-28H
InChIKeyRLKDPYHUBPRYIL-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-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-3-isocyanocarbazole
CID 155604073
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[2-[4-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-1-isocyanocarbazole
CID 155604807
9-[2-[3-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole
CID 155604945
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
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
9-[5-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155605003
9-[2-(4-carbazol-9-ylphenyl)-3-(2-isocyanophenyl)phenyl]-3-isocyanocarbazole
CID 140822602
3-carbazol-9-yl-9-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 162702859
9-[4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]-2-cyanophenyl]carbazole-3-carbonitrile
CID 155604994

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The IUPAC name of 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole (CID 155604204) is 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The canonical SMILES for 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc(-c2ccccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-n2c3ccccc3c3cc([N+]#[C-])ccc32)c1.
What is the InChIKey of 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
The InChIKey is RLKDPYHUBPRYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-45-30-22-26-43-39(27-30)37-15-7-10-18-42(37)48(43)44-28-31(46-2)21-25-38(44)34-12-4-3-11-33(34)29-19-23-32(24-20-29)47-40-16-8-5-13-35(40)36-14-6-9-17-41(36)47/h3-28H.
What are the key properties of 9-[2-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole?
9-[2-[2-(4-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-[2-(4-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-3-isocyanocarbazole is sourced from PubChem (CID 155604204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).