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

C44H22N4S2 — CID 166572494

IUPAC2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C44H22N4S2/c45-23-25-17-18-26(24-46)44(48-36-14-6-2-10-28(36)32-20-34-30-12-4-8-16-40(30)50-42(34)22-38(32)48)43(25)47-35-13-5-1-9-27(35)31-19-33-29-11-3-7-15-39(29)49-41(33)21-37(31)47/h1-22H
InChIKeyMRJNODJLWTZOPN-UHFFFAOYSA-N
MW670.82 g/mol
LogP12.36
Rot. Bonds2

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

2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile (PubChem CID 166572494) has the molecular formula C44H22N4S2 and a molecular weight of 670.82 g/mol. Its IUPAC name is 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
PubChem CID166572494
Molecular FormulaC44H22N4S2
Molecular Weight670.82 g/mol
Exact Mass670.13
IUPAC Name2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile
SMILESN#Cc1ccc(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13
InChIInChI=1S/C44H22N4S2/c45-23-25-17-18-26(24-46)44(48-36-14-6-2-10-28(36)32-20-34-30-12-4-8-16-40(30)50-42(34)22-38(32)48)43(25)47-35-13-5-1-9-27(35)31-19-33-29-11-3-7-15-39(29)49-41(33)21-37(31)47/h1-22H
InChIKeyMRJNODJLWTZOPN-UHFFFAOYSA-N
XLogP12.36
TPSA57.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzothiophen-3-yl)benzene-1,3-dicarbonitrile
CID 167209021
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
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
7-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 167193393
7-[2-[2-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 126652548
3,5-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 169287193
2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
2,3,5-tris([1]benzothiolo[2,3-b]carbazol-7-yl)-6-[3-(trifluoromethyl)carbazol-9-yl]pyridine-4-carbonitrile
CID 137368911
4,6-bis([1]benzothiolo[2,3-b]carbazol-7-yl)-2,5-di(dibenzofuran-1-yl)benzene-1,3-dicarbonitrile
CID 167165670
2-(3-dibenzothiophen-2-ylcarbazol-9-yl)benzonitrile
CID 122576000
2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442

Frequently Asked Questions

What is the IUPAC name of 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile (CID 166572494) is 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile is N#Cc1ccc(C#N)c(-n2c3ccccc3c3cc4c(cc32)sc2ccccc24)c1-n1c2ccccc2c2cc3c(cc21)sc1ccccc13.
What is the InChIKey of 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
The InChIKey is MRJNODJLWTZOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22N4S2/c45-23-25-17-18-26(24-46)44(48-36-14-6-2-10-28(36)32-20-34-30-12-4-8-16-40(30)50-42(34)22-38(32)48)43(25)47-35-13-5-1-9-27(35)31-19-33-29-11-3-7-15-39(29)49-41(33)21-37(31)47/h1-22H.
What are the key properties of 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile?
2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile has a molecular weight of 670.82 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis([1]benzothiolo[2,3-b]carbazol-7-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 166572494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).