2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile

C47H28N4S — CID 146602380

IUPAC2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)cc4C#N)c3cc21
InChIInChI=1S/C47H28N4S/c1-47(2)37-15-7-3-11-29(37)33-21-34-30-12-4-8-16-39(30)50(43(34)23-38(33)47)41-19-28(26-49)42(20-27(41)25-48)51-40-17-9-5-13-31(40)35-22-36-32-14-6-10-18-45(32)52-46(36)24-44(35)51/h3-24H,1-2H3
InChIKeyFTLSYGUZRKMLOJ-UHFFFAOYSA-N
MW680.84 g/mol
LogP12.30
Rot. Bonds2

About 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile

2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 146602380) has the molecular formula C47H28N4S and a molecular weight of 680.84 g/mol. Its IUPAC name is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
PubChem CID146602380
Molecular FormulaC47H28N4S
Molecular Weight680.84 g/mol
Exact Mass680.20
IUPAC Name2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)cc4C#N)c3cc21
InChIInChI=1S/C47H28N4S/c1-47(2)37-15-7-3-11-29(37)33-21-34-30-12-4-8-16-39(30)50(43(34)23-38(33)47)41-19-28(26-49)42(20-27(41)25-48)51-40-17-9-5-13-31(40)35-22-36-32-14-6-10-18-45(32)52-46(36)24-44(35)51/h3-24H,1-2H3
InChIKeyFTLSYGUZRKMLOJ-UHFFFAOYSA-N
XLogP12.30
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.84
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
15-[4-[4-(19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)phenyl]phenyl]-19,19-dimethyl-11-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaene
CID 89492523
10-(7,7-dimethyl-5-phenylindeno[2,1-b]carbazol-3-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223615
2-(9-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 121328548
5-(7-dibenzothiophen-3-yldibenzothiophen-2-yl)-7,7-dimethylindeno[2,1-b]carbazole
CID 170279174
2,5-bis[7,7-dimethyl-2-(9-phenylcarbazol-2-yl)indeno[2,1-b]carbazol-5-yl]benzene-1,4-dicarbonitrile
CID 121328601
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole;7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[2,3-b]carbazole;7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 159655404
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
CID 166572494
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 129300004
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile (CID 146602380) is 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cc(C#N)c(-n5c6ccccc6c6cc7c(cc65)sc5ccccc57)cc4C#N)c3cc21.
What is the InChIKey of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
The InChIKey is FTLSYGUZRKMLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4S/c1-47(2)37-15-7-3-11-29(37)33-21-34-30-12-4-8-16-39(30)50(43(34)23-38(33)47)41-19-28(26-49)42(20-27(41)25-48)51-40-17-9-5-13-31(40)35-22-36-32-14-6-10-18-45(32)52-46(36)24-44(35)51/h3-24H,1-2H3.
What are the key properties of 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile?
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 680.84 g/mol, XLogP of 12.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[2,3-b]carbazol-7-yl)-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 146602380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).