2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile

C71H43N5S2 — CID 147763255

IUPAC2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2C#N)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N5S2/c1-71(2,76-60-31-15-9-23-46(60)47-24-10-16-32-61(47)76)64-65(74-58-29-13-7-25-48(58)52-35-37-54-50-27-11-17-33-62(50)77-69(54)67(52)74)56(44-21-5-3-19-42(44)40-72)39-57(45-22-6-4-20-43(45)41-73)66(64)75-59-30-14-8-26-49(59)53-36-38-55-51-28-12-18-34-63(51)78-70(55)68(53)75/h3-39H,1-2H3
InChIKeyHEMLURJXXCSMQE-UHFFFAOYSA-N
MW1030.29 g/mol
LogP19.59
Rot. Bonds6

About 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile

2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile (PubChem CID 147763255) has the molecular formula C71H43N5S2 and a molecular weight of 1030.29 g/mol. Its IUPAC name is 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
PubChem CID147763255
Molecular FormulaC71H43N5S2
Molecular Weight1030.29 g/mol
Exact Mass1029.30
IUPAC Name2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2C#N)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N5S2/c1-71(2,76-60-31-15-9-23-46(60)47-24-10-16-32-61(47)76)64-65(74-58-29-13-7-25-48(58)52-35-37-54-50-27-11-17-33-62(50)77-69(54)67(52)74)56(44-21-5-3-19-42(44)40-72)39-57(45-22-6-4-20-43(45)41-73)66(64)75-59-30-14-8-26-49(59)53-36-38-55-51-28-12-18-34-63(51)78-70(55)68(53)75/h3-39H,1-2H3
InChIKeyHEMLURJXXCSMQE-UHFFFAOYSA-N
XLogP19.59
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.29
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
2-[3-(2-tert-butylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]-3,5,6-tri(carbazol-9-yl)benzene-1,4-dicarbonitrile
CID 166566832
4,6-bis([1]benzothiolo[3,2-c]carbazol-5-yl)-2,5-bis(2-carbazol-9-ylpropan-2-yl)benzene-1,3-dicarbonitrile
CID 139550251
2,4,6-tris([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-di(dibenzothiophen-4-yl)benzonitrile
CID 139442068
2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
CID 139553006
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291254
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
4,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2,5-di(dibenzothiophen-1-yl)benzene-1,3-dicarbonitrile
CID 164819827
2-[2,4-di(carbazol-9-yl)-5-(2-cyanophenyl)-3-(trifluoromethyl)phenyl]benzonitrile
CID 139553755
2,3,5-tri(carbazol-9-yl)-6-(3-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567186
4,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-2-(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 154960014
5-phenyl-4,6-bis[2-(2-phenylphenyl)-[1]benzothiolo[2,3-a]carbazol-12-yl]benzene-1,3-dicarbonitrile
CID 167209095

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile (CID 147763255) is 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile is CC(C)(c1c(-n2c3ccccc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2C#N)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2ccc3c4ccccc4sc3c21)n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?
The InChIKey is HEMLURJXXCSMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N5S2/c1-71(2,76-60-31-15-9-23-46(60)47-24-10-16-32-61(47)76)64-65(74-58-29-13-7-25-48(58)52-35-37-54-50-27-11-17-33-62(50)77-69(54)67(52)74)56(44-21-5-3-19-42(44)40-72)39-57(45-22-6-4-20-43(45)41-73)66(64)75-59-30-14-8-26-49(59)53-36-38-55-51-28-12-18-34-63(51)78-70(55)68(53)75/h3-39H,1-2H3.
What are the key properties of 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?
2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile has a molecular weight of 1030.29 g/mol, XLogP of 19.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 147763255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).