9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile

C42H29N3S — CID 126596756

IUPAC9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile
SMILESCC1CC=C(c2ccc3sc4c5c(ccc4c3c2)-c2ccccc2C5(C)C)C(n2c3ccccc3c3cc(C#N)ccc32)=C1C#N
InChIInChI=1S/C42H29N3S/c1-24-12-15-27(40(34(24)23-44)45-36-11-7-5-9-29(36)32-20-25(22-43)13-18-37(32)45)26-14-19-38-33(21-26)31-17-16-30-28-8-4-6-10-35(28)42(2,3)39(30)41(31)46-38/h4-11,13-21,24H,12H2,1-3H3
InChIKeyWNXGKWGWNRIKPW-UHFFFAOYSA-N
MW607.78 g/mol
LogP11.20
Rot. Bonds2

About 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile

9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile (PubChem CID 126596756) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile
PubChem CID126596756
Molecular FormulaC42H29N3S
Molecular Weight607.78 g/mol
Exact Mass607.21
IUPAC Name9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile
SMILESCC1CC=C(c2ccc3sc4c5c(ccc4c3c2)-c2ccccc2C5(C)C)C(n2c3ccccc3c3cc(C#N)ccc32)=C1C#N
InChIInChI=1S/C42H29N3S/c1-24-12-15-27(40(34(24)23-44)45-36-11-7-5-9-29(36)32-20-25(22-43)13-18-37(32)45)26-14-19-38-33(21-26)31-17-16-30-28-8-4-6-10-35(28)42(2,3)39(30)41(31)46-38/h4-11,13-21,24H,12H2,1-3H3
InChIKeyWNXGKWGWNRIKPW-UHFFFAOYSA-N
XLogP11.20
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-(3-isocyano-9H-fluoren-9-yl)benzonitrile
CID 160716391
5-[6-(9a-methyl-4aH-carbazol-9-yl)-5-cyano-4-methylcyclohexa-1,5-dien-1-yl]-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene-16-carbonitrile
CID 155299448
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126582557
9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 139565913
3-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 146226406
4-[4-[3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]benzonitrile
CID 118449308
4-[3-[9-[4-(9,9-dimethylfluoren-3-yl)phenyl]carbazol-3-yl]carbazol-9-yl]benzonitrile
CID 118449201
3-(3-carbazol-9-yl-5-cyanophenyl)-5-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)benzonitrile
CID 129290978
9-dibenzothiophen-4-yl-6-(2-methylphenyl)carbazole-3-carbonitrile
CID 134343720
8-(2-carbazol-9-ylphenyl)dibenzothiophene-3-carbonitrile
CID 126577581
9-(8-dibenzothiophen-2-yl-6-phenyldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 146964838

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile (CID 126596756) is 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile is CC1CC=C(c2ccc3sc4c5c(ccc4c3c2)-c2ccccc2C5(C)C)C(n2c3ccccc3c3cc(C#N)ccc32)=C1C#N.
What is the InChIKey of 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile?
The InChIKey is WNXGKWGWNRIKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3S/c1-24-12-15-27(40(34(24)23-44)45-36-11-7-5-9-29(36)32-20-25(22-43)13-18-37(32)45)26-14-19-38-33(21-26)31-17-16-30-28-8-4-6-10-35(28)42(2,3)39(30)41(31)46-38/h4-11,13-21,24H,12H2,1-3H3.
What are the key properties of 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile?
9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile has a molecular weight of 607.78 g/mol, XLogP of 11.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-6-(12,12-dimethylfluoreno[1,2-b][1]benzothiol-8-yl)-3-methylcyclohexa-1,5-dien-1-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 126596756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).