9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile

C37H19N5S — CID 140822672

IUPAC9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2sc3cc4c(cc3c2c1)c1ccccc1n4-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)n1
InChIInChI=1S/C37H19N5S/c1-39-23-14-16-34-28(18-23)29-19-27-25-8-3-5-10-31(25)42(33(27)20-35(29)43-34)37-12-6-11-36(40-37)41-30-9-4-2-7-24(30)26-17-22(21-38)13-15-32(26)41/h2-20H
InChIKeyRASHLUONDUJEEE-UHFFFAOYSA-N
MW565.66 g/mol
LogP10.07
Rot. Bonds2

About 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile

9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile (PubChem CID 140822672) has the molecular formula C37H19N5S and a molecular weight of 565.66 g/mol. Its IUPAC name is 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
PubChem CID140822672
Molecular FormulaC37H19N5S
Molecular Weight565.66 g/mol
Exact Mass565.14
IUPAC Name9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2sc3cc4c(cc3c2c1)c1ccccc1n4-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)n1
InChIInChI=1S/C37H19N5S/c1-39-23-14-16-34-28(18-23)29-19-27-25-8-3-5-10-31(25)42(33(27)20-35(29)43-34)37-12-6-11-36(40-37)41-30-9-4-2-7-24(30)26-17-22(21-38)13-15-32(26)41/h2-20H
InChIKeyRASHLUONDUJEEE-UHFFFAOYSA-N
XLogP10.07
TPSA50.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile;9-[6-(3-isocyanocarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158309650
9-(6-carbazol-9-yl-2-pyridinyl)carbazole-3,6-dicarbonitrile
CID 118650226
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705
9-[3-[2-[3-(8-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 140823139
9-[6-(4-isocyano-[1]benzofuro[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile;9-[6-(4-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)-2-pyridinyl]carbazole-3-carbonitrile;9-[6-(4-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile;9-[6-(4-isocyano-[1]benzothiolo[3,2-b]carbazol-11-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 158200660
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
9-[6-(5-isocyano-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140823064
9-[6-(6-isocyano-9-pyridin-2-ylcarbazol-2-yl)oxy-2-pyridinyl]carbazole-3-carbonitrile
CID 140906288
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
9-[3-[3-(9-isocyano-[1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822804
9-[4-cyano-2-[5-cyano-2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167401161
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 158890351

Frequently Asked Questions

What is the IUPAC name of 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile (CID 140822672) is 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2sc3cc4c(cc3c2c1)c1ccccc1n4-c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)n1.
What is the InChIKey of 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile?
The InChIKey is RASHLUONDUJEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H19N5S/c1-39-23-14-16-34-28(18-23)29-19-27-25-8-3-5-10-31(25)42(33(27)20-35(29)43-34)37-12-6-11-36(40-37)41-30-9-4-2-7-24(30)26-17-22(21-38)13-15-32(26)41/h2-20H.
What are the key properties of 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile?
9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile has a molecular weight of 565.66 g/mol, XLogP of 10.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-(2-isocyano-[1]benzothiolo[2,3-b]carbazol-7-yl)-2-pyridinyl]carbazole-3-carbonitrile is sourced from PubChem (CID 140822672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).