3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile

C46H27N3 — CID 167336384

IUPAC3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-41-23-13-22-34(32-26-30(29-47)27-33(28-32)49-42-24-11-9-16-35(42)36-17-10-12-25-43(36)49)46(41)45-39-20-7-5-18-37(39)44(31-14-3-2-4-15-31)38-19-6-8-21-40(38)45/h2-28H
InChIKeyNFEDFRMEBJAVML-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.51
Rot. Bonds4

About 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile

3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile (PubChem CID 167336384) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
PubChem CID167336384
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C46H27N3/c1-48-41-23-13-22-34(32-26-30(29-47)27-33(28-32)49-42-24-11-9-16-35(42)36-17-10-12-25-43(36)49)46(41)45-39-20-7-5-18-37(39)44(31-14-3-2-4-15-31)38-19-6-8-21-40(38)45/h2-28H
InChIKeyNFEDFRMEBJAVML-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

3-(4-carbazol-9-ylphenyl)-5-isocyano-4-(10-phenylanthracen-9-yl)benzonitrile
CID 167336190
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
3-[3-(3-carbazol-9-ylphenyl)-5-isocyanophenyl]-5-(10-phenylanthracen-9-yl)benzonitrile
CID 167336401
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336695
9-[2-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336515
9-[3-cyano-5-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336187
2-(3-carbazol-9-yl-5-cyanophenyl)-4-(3,6-diisocyanocarbazol-9-yl)-6-phenylbenzonitrile
CID 140822606
9-[2-[3-[3-cyano-5-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604028
3-carbazol-9-yl-5-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 158377792
3-(3-carbazol-9-ylphenyl)-5-(3-isocyanocarbazol-9-yl)benzonitrile
CID 140852986
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
3-carbazol-9-yl-5-(3-carbazol-9-ylphenyl)benzonitrile;9-[3-carbazol-9-yl-5-(2-isocyanophenyl)phenyl]carbazole;2-[3-[3-(3-dibenzofuran-2-ylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158402790

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The IUPAC name of 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile (CID 167336384) is 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The canonical SMILES for 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile is [C-]#[N+]c1cccc(-c2cc(C#N)cc(-n3c4ccccc4c4ccccc43)c2)c1-c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
The InChIKey is NFEDFRMEBJAVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-48-41-23-13-22-34(32-26-30(29-47)27-33(28-32)49-42-24-11-9-16-35(42)36-17-10-12-25-43(36)49)46(41)45-39-20-7-5-18-37(39)44(31-14-3-2-4-15-31)38-19-6-8-21-40(38)45/h2-28H.
What are the key properties of 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile?
3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]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 3-carbazol-9-yl-5-[3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]benzonitrile is sourced from PubChem (CID 167336384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).