9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile

C39H22N4S — CID 158890351

IUPAC9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c2sc3ccc(C)cc3c2c1
InChIInChI=1S/C39H22N4S/c1-23-11-16-38-31(17-23)32-20-26(42-33-9-5-3-8-28(33)30-19-25(41-2)13-15-35(30)42)21-37(39(32)44-38)43-34-10-6-4-7-27(34)29-18-24(22-40)12-14-36(29)43/h3-21H,1H3
InChIKeyFILVQQFYHGDMNP-UHFFFAOYSA-N
MW578.70 g/mol
LogP10.98
Rot. Bonds2

About 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile

9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile (PubChem CID 158890351) has the molecular formula C39H22N4S and a molecular weight of 578.70 g/mol. Its IUPAC name is 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
PubChem CID158890351
Molecular FormulaC39H22N4S
Molecular Weight578.70 g/mol
Exact Mass578.16
IUPAC Name9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c2sc3ccc(C)cc3c2c1
InChIInChI=1S/C39H22N4S/c1-23-11-16-38-31(17-23)32-20-26(42-33-9-5-3-8-28(33)30-19-25(41-2)13-15-35(30)42)21-37(39(32)44-38)43-34-10-6-4-7-27(34)29-18-24(22-40)12-14-36(29)43/h3-21H,1H3
InChIKeyFILVQQFYHGDMNP-UHFFFAOYSA-N
XLogP10.98
TPSA38.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-isocyanocarbazol-9-yl)-4-(3-methylcarbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 159477530
9-(2-carbazol-9-yl-8-methyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122498901
9-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
9-[6-(3-isocyanocarbazol-9-yl)dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 161466628
4-[3-(3-methylcarbazol-9-yl)carbazol-9-yl]dibenzothiophene-2-carbonitrile
CID 122498896
9-(6-carbazol-9-yldibenzothiophen-1-yl)carbazole-2-carbonitrile;9-(9-carbazol-9-yldibenzothiophen-4-yl)-3-isocyano-6-methylcarbazole;9-(9-carbazol-9-yldibenzothiophen-4-yl)-2-methylcarbazole;6-isocyano-9-[6-(3-methylcarbazol-9-yl)dibenzothiophen-1-yl]carbazole-3-carbonitrile
CID 160662938
9-[8-(2-methylcarbazol-9-yl)dibenzothiophen-4-yl]carbazole-3-carbonitrile
CID 126754484
4,8-di(carbazol-9-yl)dibenzothiophene-2-carbonitrile
CID 122498900
9-[8-[8-(3-methylcarbazol-9-yl)dibenzothiophen-2-yl]dibenzothiophen-2-yl]carbazole-3-carbonitrile
CID 118396704
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-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile (CID 158890351) is 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C#N)ccc32)c2sc3ccc(C)cc3c2c1.
What is the InChIKey of 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile?
The InChIKey is FILVQQFYHGDMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N4S/c1-23-11-16-38-31(17-23)32-20-26(42-33-9-5-3-8-28(33)30-19-25(41-2)13-15-35(30)42)21-37(39(32)44-38)43-34-10-6-4-7-27(34)29-18-24(22-40)12-14-36(29)43/h3-21H,1H3.
What are the key properties of 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile?
9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile has a molecular weight of 578.70 g/mol, XLogP of 10.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3-isocyanocarbazol-9-yl)-8-methyldibenzothiophen-4-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 158890351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).