9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

C46H27N3 — CID 167336695

IUPAC9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)ccc1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-48-42-28-34(49-43-21-10-9-16-36(43)41-26-30(29-47)22-25-44(41)49)23-24-35(42)32-14-11-15-33(27-32)46-39-19-7-5-17-37(39)45(31-12-3-2-4-13-31)38-18-6-8-20-40(38)46/h2-28H
InChIKeyWSCCTFUUIIIJKX-UHFFFAOYSA-N
MW621.74 g/mol
LogP12.51
Rot. Bonds4

About 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile

9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 167336695) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID167336695
Molecular FormulaC46H27N3
Molecular Weight621.74 g/mol
Exact Mass621.22
IUPAC Name9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)ccc1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1
InChIInChI=1S/C46H27N3/c1-48-42-28-34(49-43-21-10-9-16-36(43)41-26-30(29-47)22-25-44(41)49)23-24-35(42)32-14-11-15-33(27-32)46-39-19-7-5-17-37(39)45(31-12-3-2-4-13-31)38-18-6-8-20-40(38)46/h2-28H
InChIKeyWSCCTFUUIIIJKX-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-[5-cyano-2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336467
9-[4-[5-cyano-3-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336646
9-[4-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]-3-cyanophenyl]carbazole-3-carbonitrile
CID 155604257
9-[3-cyano-4-[4-isocyano-2-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336350
9-[3-isocyano-4-[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336378
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155604444
9-[3-[3-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 155603959
9-[4-isocyano-3-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]carbazole
CID 167336195
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 162500621
9-[3-isocyano-4-[3-isocyano-5-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole
CID 167336428
4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2,5-diphenylphenyl]-3-isocyanobenzonitrile
CID 140903301
9-[2-[3-(4-carbazol-9-ylphenyl)phenyl]-4-cyano-6-isocyanophenyl]carbazole-3-carbonitrile
CID 155603768

Frequently Asked Questions

What is the IUPAC name of 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile (CID 167336695) is 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(C#N)ccc32)ccc1-c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1.
What is the InChIKey of 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is WSCCTFUUIIIJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c1-48-42-28-34(49-43-21-10-9-16-36(43)41-26-30(29-47)22-25-44(41)49)23-24-35(42)32-14-11-15-33(27-32)46-39-19-7-5-17-37(39)45(31-12-3-2-4-13-31)38-18-6-8-20-40(38)46/h2-28H.
What are the key properties of 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile?
9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile 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 9-[3-isocyano-4-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 167336695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).