2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

C54H29N5S — CID 121328689

IUPAC2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C54H29N5S/c55-30-33-28-50(34(31-56)27-49(33)58-46-19-9-5-16-42(46)52-36-12-2-1-11-32(36)21-25-48(52)58)59-47-26-22-35(57-44-17-7-3-13-37(44)38-14-4-8-18-45(38)57)29-43(47)40-23-24-41-39-15-6-10-20-51(39)60-54(41)53(40)59/h1-29H
InChIKeyRXEARLYOHHJRCG-UHFFFAOYSA-N
MW779.93 g/mol
LogP14.24
Rot. Bonds3

About 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile

2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (PubChem CID 121328689) has the molecular formula C54H29N5S and a molecular weight of 779.93 g/mol. Its IUPAC name is 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
PubChem CID121328689
Molecular FormulaC54H29N5S
Molecular Weight779.93 g/mol
Exact Mass779.21
IUPAC Name2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21
InChIInChI=1S/C54H29N5S/c55-30-33-28-50(34(31-56)27-49(33)58-46-19-9-5-16-42(46)52-36-12-2-1-11-32(36)21-25-48(52)58)59-47-26-22-35(57-44-17-7-3-13-37(44)38-14-4-8-18-45(38)57)29-43(47)40-23-24-41-39-15-6-10-20-51(39)60-54(41)53(40)59/h1-29H
InChIKeyRXEARLYOHHJRCG-UHFFFAOYSA-N
XLogP14.24
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.93
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
12-dibenzothiophen-2-yl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 118488623
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
4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-[5-([1]benzothiolo[2,3-a]carbazol-12-yl)-2-cyanophenyl]benzonitrile
CID 169287426
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 129300030
2-benzo[c]carbazol-7-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121328699
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
5-([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile;5-([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 158697678
2-benzo[a]carbazol-11-ylbenzonitrile;2-benzo[c]carbazol-7-ylbenzonitrile;ethane
CID 145009970
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528

Frequently Asked Questions

What is the IUPAC name of 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile (CID 121328689) is 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3ccc4c5ccccc5sc4c32)c(C#N)cc1-n1c2ccccc2c2c3ccccc3ccc21.
What is the InChIKey of 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
The InChIKey is RXEARLYOHHJRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29N5S/c55-30-33-28-50(34(31-56)27-49(33)58-46-19-9-5-16-42(46)52-36-12-2-1-11-32(36)21-25-48(52)58)59-47-26-22-35(57-44-17-7-3-13-37(44)38-14-4-8-18-45(38)57)29-43(47)40-23-24-41-39-15-6-10-20-51(39)60-54(41)53(40)59/h1-29H.
What are the key properties of 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile?
2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile has a molecular weight of 779.93 g/mol, XLogP of 14.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[c]carbazol-7-yl-5-(3-carbazol-9-yl-[1]benzothiolo[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 121328689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).