9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile

C46H32N4S — CID 139565913

IUPAC9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
SMILESCC1C=CC2(C)C(C1)c1ccc3c(sc4ccc(-c5ccc(C#N)cc5-n5c6ccccc6c6cc(C#N)ccc65)cc43)c1N2c1ccccc1
InChIInChI=1S/C46H32N4S/c1-28-20-21-46(2)39(22-28)36-17-16-35-38-25-31(14-19-43(38)51-45(35)44(36)50(46)32-8-4-3-5-9-32)33-15-12-30(27-48)24-42(33)49-40-11-7-6-10-34(40)37-23-29(26-47)13-18-41(37)49/h3-21,23-25,28,39H,22H2,1-2H3
InChIKeyBFDZFCSHWAUUKG-UHFFFAOYSA-N
MW672.86 g/mol
LogP12.15
Rot. Bonds3

About 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile

9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile (PubChem CID 139565913) has the molecular formula C46H32N4S and a molecular weight of 672.86 g/mol. Its IUPAC name is 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
PubChem CID139565913
Molecular FormulaC46H32N4S
Molecular Weight672.86 g/mol
Exact Mass672.23
IUPAC Name9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile
SMILESCC1C=CC2(C)C(C1)c1ccc3c(sc4ccc(-c5ccc(C#N)cc5-n5c6ccccc6c6cc(C#N)ccc65)cc43)c1N2c1ccccc1
InChIInChI=1S/C46H32N4S/c1-28-20-21-46(2)39(22-28)36-17-16-35-38-25-31(14-19-43(38)51-45(35)44(36)50(46)32-8-4-3-5-9-32)33-15-12-30(27-48)24-42(33)49-40-11-7-6-10-34(40)37-23-29(26-47)13-18-41(37)49/h3-21,23-25,28,39H,22H2,1-2H3
InChIKeyBFDZFCSHWAUUKG-UHFFFAOYSA-N
XLogP12.15
TPSA55.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.86
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-4-(5-phenyl-[1]benzothiolo[3,2-c]carbazol-2-yl)benzonitrile
CID 126577608
4-(8-aminodibenzothiophen-2-yl)-3-carbazol-9-ylbenzonitrile
CID 167149364
9-(2-carbazol-9-yl-8-cyanodibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 122501076
3-carbazol-9-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 126577540
3-(3-isocyanocarbazol-9-yl)-4-(12-phenyl-[1]benzothiolo[3,2-a]carbazol-9-yl)benzonitrile
CID 153462829
9-(3-dibenzothiophen-4-ylphenyl)carbazole-3,6-dicarbonitrile
CID 121298270
9-[5-cyano-2-[3-[4-(3-cyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-2-carbonitrile
CID 155079936
3-[4-(9a-methyl-4aH-carbazol-9-yl)phenyl]-4-(2-carbazol-9-yl-4-cyanophenyl)benzonitrile
CID 155085660
8-(2-carbazol-9-ylphenyl)dibenzothiophene-3-carbonitrile
CID 126577581
4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-3-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 129300380
9-[5-cyano-2-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 167336467
7-carbazol-9-yl-9-[2-(4-carbazol-9-ylphenyl)-5-cyanophenyl]carbazole-3-carbonitrile
CID 154958797

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 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) is 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile is CC1C=CC2(C)C(C1)c1ccc3c(sc4ccc(-c5ccc(C#N)cc5-n5c6ccccc6c6cc(C#N)ccc65)cc43)c1N2c1ccccc1.
What is the InChIKey of 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile?
The InChIKey is BFDZFCSHWAUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4S/c1-28-20-21-46(2)39(22-28)36-17-16-35-38-25-31(14-19-43(38)51-45(35)44(36)50(46)32-8-4-3-5-9-32)33-15-12-30(27-48)24-42(33)49-40-11-7-6-10-34(40)37-23-29(26-47)13-18-41(37)49/h3-21,23-25,28,39H,22H2,1-2H3.
What are the key properties of 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile?
9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile has a molecular weight of 672.86 g/mol, XLogP of 12.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,12a-dimethyl-12-phenyl-4,4a-dihydro-3H-[1]benzothiolo[2,3-a]carbazol-8-yl)-5-cyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 139565913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).