9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile

C39H21N5 — CID 140760338

IUPAC9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3c(-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)cccc32)c1
InChIInChI=1S/C39H21N5/c1-41-26-9-7-10-28(22-26)43-37-20-18-27(42-2)23-33(37)39-31(13-8-16-38(39)43)29-11-3-5-14-34(29)44-35-15-6-4-12-30(35)32-21-25(24-40)17-19-36(32)44/h3-23H
InChIKeyMZCNROLSHHIESZ-UHFFFAOYSA-N
MW559.63 g/mol
LogP10.52
Rot. Bonds3

About 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile

9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 140760338) has the molecular formula C39H21N5 and a molecular weight of 559.63 g/mol. Its IUPAC name is 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
PubChem CID140760338
Molecular FormulaC39H21N5
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3c(-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)cccc32)c1
InChIInChI=1S/C39H21N5/c1-41-26-9-7-10-28(22-26)43-37-20-18-27(42-2)23-33(37)39-31(13-8-16-38(39)43)29-11-3-5-14-34(29)44-35-15-6-4-12-30(35)32-21-25(24-40)17-19-36(32)44/h3-23H
InChIKeyMZCNROLSHHIESZ-UHFFFAOYSA-N
XLogP10.52
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.63
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099
9-[3-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile
CID 155603912
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
3-(2-carbazol-9-ylphenyl)-6-isocyano-9-(2-isocyanophenyl)carbazole;4-[3-[2-(3-isocyanocarbazol-9-yl)phenyl]carbazol-9-yl]benzonitrile;3-isocyano-9-[2-[9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole;3-isocyano-9-[2-[9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole
CID 158074338
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]carbazole-3,5-dicarbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile;9-[2-[4-(3-carbazol-9-ylphenyl)-2-cyanophenyl]phenyl]-7-isocyanocarbazole-3-carbonitrile;9-[3-[3-cyano-4-[2-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-1-carbonitrile
CID 158770290
9-[2-[2-(18-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
5-carbazol-9-yl-3-isocyano-9-(3-isocyanophenyl)carbazole
CID 140760237
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
8-[9-(3-isocyanophenyl)carbazol-1-yl]-9-phenylcarbazole-3-carbonitrile
CID 140759896

Frequently Asked Questions

What is the IUPAC name of 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile (CID 140760338) is 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-n2c3ccc([N+]#[C-])cc3c3c(-c4ccccc4-n4c5ccccc5c5cc(C#N)ccc54)cccc32)c1.
What is the InChIKey of 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile?
The InChIKey is MZCNROLSHHIESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H21N5/c1-41-26-9-7-10-28(22-26)43-37-20-18-27(42-2)23-33(37)39-31(13-8-16-38(39)43)29-11-3-5-14-34(29)44-35-15-6-4-12-30(35)32-21-25(24-40)17-19-36(32)44/h3-23H.
What are the key properties of 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile?
9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 559.63 g/mol, XLogP of 10.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[6-isocyano-9-(3-isocyanophenyl)carbazol-4-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140760338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).