9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

C42H22N8 — CID 140846709

IUPAC9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cc(C)nc(C)c4)cc(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)c3C#N)c2c1
InChIInChI=1S/C42H22N8/c1-24-13-28(14-25(2)48-24)29-17-39(49-37-15-26(21-43)5-9-32(37)34-11-7-30(46-3)19-41(34)49)36(23-45)40(18-29)50-38-16-27(22-44)6-10-33(38)35-12-8-31(47-4)20-42(35)50/h5-20H,1-2H3
InChIKeyLZNGIIJGHHCWNF-UHFFFAOYSA-N
MW638.69 g/mol
LogP10.28
Rot. Bonds3

About 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (PubChem CID 140846709) has the molecular formula C42H22N8 and a molecular weight of 638.69 g/mol. Its IUPAC name is 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
PubChem CID140846709
Molecular FormulaC42H22N8
Molecular Weight638.69 g/mol
Exact Mass638.20
IUPAC Name9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cc(C)nc(C)c4)cc(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)c3C#N)c2c1
InChIInChI=1S/C42H22N8/c1-24-13-28(14-25(2)48-24)29-17-39(49-37-15-26(21-43)5-9-32(37)34-11-7-30(46-3)19-41(34)49)36(23-45)40(18-29)50-38-16-27(22-44)6-10-33(38)35-12-8-31(47-4)20-42(35)50/h5-20H,1-2H3
InChIKeyLZNGIIJGHHCWNF-UHFFFAOYSA-N
XLogP10.28
TPSA102.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(2,6-dimethyl-4-pyridinyl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140846724
9-[2-cyano-5-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 140871836
9-[2-cyano-5-(3-cyanophenyl)-3-(3,6-diisocyanocarbazol-9-yl)phenyl]carbazole-3,6-dicarbonitrile
CID 155646994
2-[2-(3-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)-6-[2-(3-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 162119976
2-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-6-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(3-cyanophenyl)benzonitrile
CID 155646809
9-[2-cyano-4-(2-cyano-7-isocyanocarbazol-9-yl)-5-(3-cyanophenyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
CID 155646678
2,6-bis[2,7-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217429
2-[2,7-bis(4-isocyanophenyl)carbazol-9-yl]-5-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158698213
9-[4-[2-cyano-3-[2-(2-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155603746
4-[9-[2-cyano-3-[2-(4-cyano-2-isocyanophenyl)-7-(2,4-diisocyanophenyl)carbazol-9-yl]-5-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-7-(2-cyano-4-isocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 162228472
2,6-bis[2,7-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 155217681
3,5-bis[2-(3-cyanophenyl)-7-(3-isocyanophenyl)carbazol-9-yl]-4-(4,6-dimethylpyrimidin-2-yl)benzonitrile
CID 158785105

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The IUPAC name of 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (CID 140846709) is 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.
What is the SMILES notation for 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The canonical SMILES for 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3cc(-c4cc(C)nc(C)c4)cc(-n4c5cc(C#N)ccc5c5ccc([N+]#[C-])cc54)c3C#N)c2c1.
What is the InChIKey of 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
The InChIKey is LZNGIIJGHHCWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N8/c1-24-13-28(14-25(2)48-24)29-17-39(49-37-15-26(21-43)5-9-32(37)34-11-7-30(46-3)19-41(34)49)36(23-45)40(18-29)50-38-16-27(22-44)6-10-33(38)35-12-8-31(47-4)20-42(35)50/h5-20H,1-2H3.
What are the key properties of 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?
9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile has a molecular weight of 638.69 g/mol, XLogP of 10.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-3-(2-cyano-7-isocyanocarbazol-9-yl)-5-(2,6-dimethyl-4-pyridinyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is sourced from PubChem (CID 140846709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).