2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile

C62H35N5S — CID 139339915

IUPAC2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(C#N)c1-c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C62H35N5S/c63-36-40-31-39(38-15-3-1-4-16-38)32-41(37-64)60(40)49-28-27-43(65-52-23-11-8-20-45(52)50-34-51-46-21-10-14-26-58(46)68-59(51)35-57(50)65)33-56(49)67-54-25-13-9-22-48(54)61-55(67)30-29-47-44-19-7-12-24-53(44)66(62(47)61)42-17-5-2-6-18-42/h1-35H
InChIKeyDSPCYLMBICZEJV-UHFFFAOYSA-N
MW882.06 g/mol
LogP16.42
Rot. Bonds5

About 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile

2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile (PubChem CID 139339915) has the molecular formula C62H35N5S and a molecular weight of 882.06 g/mol. Its IUPAC name is 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile
PubChem CID139339915
Molecular FormulaC62H35N5S
Molecular Weight882.06 g/mol
Exact Mass881.26
IUPAC Name2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(C#N)c1-c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C62H35N5S/c63-36-40-31-39(38-15-3-1-4-16-38)32-41(37-64)60(40)49-28-27-43(65-52-23-11-8-20-45(52)50-34-51-46-21-10-14-26-58(46)68-59(51)35-57(50)65)33-56(49)67-54-25-13-9-22-48(54)61-55(67)30-29-47-44-19-7-12-24-53(44)66(62(47)61)42-17-5-2-6-18-42/h1-35H
InChIKeyDSPCYLMBICZEJV-UHFFFAOYSA-N
XLogP16.42
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.06
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile with MolForge

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Related Compounds

5-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 139339793
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-6-(3-cyanophenyl)benzonitrile;4-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-(3-cyanophenyl)benzonitrile;3-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-(3-cyanophenyl)benzonitrile
CID 161146073
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
2-[4-(9-carbazol-9-yl-5-phenylindolo[3,2-c]carbazol-12-yl)-2-phenylphenyl]benzene-1,3-dicarbonitrile
CID 147481564
2-(10-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-5-(3-carbazol-9-yl-11-phenylindolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462633
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705
3,5-diphenyl-7-(4-phenylphenyl)indolo[2,3-b]carbazole;5-(2,5-diphenylphenyl)-7-phenylindolo[2,3-b]carbazole;12-phenyl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole;12-(4-phenylphenyl)-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 158656844
5-dibenzothiophen-3-yl-12-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole;5-(4-phenylphenyl)-11-[2-(2-phenylphenyl)phenyl]indolo[3,2-b]carbazole;5-(4-phenylphenyl)-11-[2-(3-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 167565734
2-[4-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]benzonitrile;2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile;5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-dibenzothiophen-2-ylphenyl]-2-phenylbenzene-1,3-dicarbonitrile
CID 160928649
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
5-dibenzothiophen-4-yl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole
CID 168744298

Frequently Asked Questions

What is the IUPAC name of 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile (CID 139339915) is 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile is N#Cc1cc(-c2ccccc2)cc(C#N)c1-c1ccc(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)cc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is DSPCYLMBICZEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35N5S/c63-36-40-31-39(38-15-3-1-4-16-38)32-41(37-64)60(40)49-28-27-43(65-52-23-11-8-20-45(52)50-34-51-46-21-10-14-26-58(46)68-59(51)35-57(50)65)33-56(49)67-54-25-13-9-22-48(54)61-55(67)30-29-47-44-19-7-12-24-53(44)66(62(47)61)42-17-5-2-6-18-42/h1-35H.
What are the key properties of 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile?
2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 882.06 g/mol, XLogP of 16.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139339915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).