2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile

C46H27N3 — CID 167336392

IUPAC2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1c(C#N)cccc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-39-25-14-28-42(49-40-26-11-9-18-32(40)33-19-10-12-27-41(33)49)46(39)44-31(29-47)17-13-24-38(44)45-36-22-7-5-20-34(36)43(30-15-3-2-4-16-30)35-21-6-8-23-37(35)45/h2-28H
InChIKeyYALMYPCQHPAJNI-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.51
Rot. Bonds4

About 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile

2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile (PubChem CID 167336392) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile.

Molecular Properties

Compound Name2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
PubChem CID167336392
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1c(C#N)cccc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-39-25-14-28-42(49-40-26-11-9-18-32(40)33-19-10-12-27-41(33)49)46(39)44-31(29-47)17-13-24-38(44)45-36-22-7-5-20-34(36)43(30-15-3-2-4-16-30)35-21-6-8-23-37(35)45/h2-28H
InChIKeyYALMYPCQHPAJNI-UHFFFAOYSA-N
XLogP12.51
TPSA33.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.74
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-[3-isocyano-2-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336267
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
CID 169076205
2-carbazol-9-yl-5-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603603
3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
CID 167336384
2-carbazol-9-yl-5-[4-[2-(10-phenylanthracen-9-yl)phenyl]phenyl]benzonitrile
CID 167336282
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
CID 155605175
2-(5,7-diphenylindolo[2,3-b]carbazol-6-yl)-3-isocyanobenzonitrile
CID 140877447
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336515
2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645675
2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
CID 140767611

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile?
The IUPAC name of 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile (CID 167336392) is 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile.
What is the SMILES notation for 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile?
The canonical SMILES for 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3ccccc32)c1-c1c(C#N)cccc1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile?
The InChIKey is YALMYPCQHPAJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-48-39-25-14-28-42(49-40-26-11-9-18-32(40)33-19-10-12-27-41(33)49)46(39)44-31(29-47)17-13-24-38(44)45-36-22-7-5-20-34(36)43(30-15-3-2-4-16-30)35-21-6-8-23-37(35)45/h2-28H.
What are the key properties of 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile?
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile has a molecular weight of 621.74 g/mol, XLogP of 12.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile is sourced from PubChem (CID 167336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).