9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

C45H25N5 — CID 155603678

IUPAC9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5c([N+]#[C-])cccc54)c3)cc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-23-35(44(27-33)50-40-14-5-3-11-36(40)38-25-29(28-46)17-24-42(38)50)31-20-18-30(19-21-31)32-9-7-10-34(26-32)49-41-15-6-4-12-37(41)45-39(48-2)13-8-16-43(45)49/h3-27H
InChIKeyJWWWTWVJSPKYHN-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile

9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (PubChem CID 155603678) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
PubChem CID155603678
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5c([N+]#[C-])cccc54)c3)cc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1
InChIInChI=1S/C45H25N5/c1-47-33-22-23-35(44(27-33)50-40-14-5-3-11-36(40)38-25-29(28-46)17-24-42(38)50)31-20-18-30(19-21-31)32-9-7-10-34(26-32)49-41-15-6-4-12-37(41)45-39(48-2)13-8-16-43(45)49/h3-27H
InChIKeyJWWWTWVJSPKYHN-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
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-[3-[4-[2-(4-cyanocarbazol-9-yl)-4-isocyanophenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603548
9-[5-isocyano-2-[3-[3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603946
9-[3-[3-[4-isocyano-2-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604708
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
9-[4-[4-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]-8-isocyanocarbazole-3-carbonitrile
CID 155604099
9-[3-[5-cyano-2-[2-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604221
9-[2-[2-(3-carbazol-9-ylphenyl)phenyl]-5-isocyanophenyl]-6-isocyanocarbazole-3-carbonitrile
CID 155604610
9-[9-[3-(4-isocyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 140760238
9-[3-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140775511
3-(4-carbazol-9-ylcarbazol-9-yl)-4-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-(4-carbazol-9-ylcarbazol-9-yl)-3-[3-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile;4-carbazol-9-yl-9-[3-isocyano-2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole
CID 159244859
4-[3-(3-carbazol-9-ylphenyl)-6-isocyanocarbazol-9-yl]benzonitrile;3-(3-carbazol-9-ylphenyl)-6-isocyano-9-(3-isocyanophenyl)carbazole;9-[3-[6-isocyano-9-(2-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile;9-[3-[6-isocyano-9-(3-isocyanophenyl)carbazol-3-yl]phenyl]carbazole-3-carbonitrile
CID 158538094
9-[3-[4-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]phenyl]-6-isocyanocarbazole-2-carbonitrile
CID 155604806

Frequently Asked Questions

What is the IUPAC name of 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile (CID 155603678) is 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3cccc(-n4c5ccccc5c5c([N+]#[C-])cccc54)c3)cc2)c(-n2c3ccccc3c3cc(C#N)ccc32)c1.
What is the InChIKey of 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
The InChIKey is JWWWTWVJSPKYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-33-22-23-35(44(27-33)50-40-14-5-3-11-36(40)38-25-29(28-46)17-24-42(38)50)31-20-18-30(19-21-31)32-9-7-10-34(26-32)49-41-15-6-4-12-37(41)45-39(48-2)13-8-16-43(45)49/h3-27H.
What are the key properties of 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile?
9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-isocyano-2-[4-[3-(4-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 155603678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).