3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile

C44H24N4S — CID 129300159

IUPAC3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2c(C#N)cccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H24N4S/c45-25-28-10-9-18-39(48-38-17-7-3-14-34(38)43-40(48)23-21-33-32-13-4-8-19-41(32)49-44(33)43)42(28)27-20-22-35(29(24-27)26-46)47-36-15-5-1-11-30(36)31-12-2-6-16-37(31)47/h1-24H
InChIKeyPVZWLTTXODRCIU-UHFFFAOYSA-N
MW640.77 g/mol
LogP11.66
Rot. Bonds3

About 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile

3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile (PubChem CID 129300159) has the molecular formula C44H24N4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile.

Molecular Properties

Compound Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
PubChem CID129300159
Molecular FormulaC44H24N4S
Molecular Weight640.77 g/mol
Exact Mass640.17
IUPAC Name3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile
SMILESN#Cc1cc(-c2c(C#N)cccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C44H24N4S/c45-25-28-10-9-18-39(48-38-17-7-3-14-34(38)43-40(48)23-21-33-32-13-4-8-19-41(32)49-44(33)43)42(28)27-20-22-35(29(24-27)26-46)47-36-15-5-1-11-30(36)31-12-2-6-16-37(31)47/h1-24H
InChIKeyPVZWLTTXODRCIU-UHFFFAOYSA-N
XLogP11.66
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,3-dicarbonitrile
CID 122435836
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-[4-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-6-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664949
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
6-[3-(9-dibenzothiophen-4-ylcarbazol-3-yl)carbazol-9-yl]dibenzothiophene-4-carbonitrile
CID 90194308
3-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-cyanophenyl]-5-phenylpyridine-2-carbonitrile
CID 167012515
2-([1]benzothiolo[2,3-a]carbazol-12-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291254
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-[2-([1]benzothiolo[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzonitrile
CID 139495517
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]benzothiolo[3,2-c]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 121329260
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5-carbazol-9-ylbenzonitrile;5-carbazol-9-yl-2-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]benzonitrile
CID 163732125
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-[4-[3-([1]benzothiolo[3,2-c]carbazol-5-yl)-4-(2-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664694

Frequently Asked Questions

What is the IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile?
The IUPAC name of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile (CID 129300159) is 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile.
What is the SMILES notation for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile?
The canonical SMILES for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile is N#Cc1cc(-c2c(C#N)cccc2-n2c3ccccc3c3c4sc5ccccc5c4ccc32)ccc1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile?
The InChIKey is PVZWLTTXODRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N4S/c45-25-28-10-9-18-39(48-38-17-7-3-14-34(38)43-40(48)23-21-33-32-13-4-8-19-41(32)49-44(33)43)42(28)27-20-22-35(29(24-27)26-46)47-36-15-5-1-11-30(36)31-12-2-6-16-37(31)47/h1-24H.
What are the key properties of 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile?
3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile has a molecular weight of 640.77 g/mol, XLogP of 11.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-([1]benzothiolo[3,2-c]carbazol-5-yl)-2-(4-carbazol-9-yl-3-cyanophenyl)benzonitrile is sourced from PubChem (CID 129300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).