2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile

C44H26N4S — CID 167017151

IUPAC2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(-c3cc(-c4ccc(-c5cccc6cccnc56)cc4)cc(-c4ccc(-c5cccc6cccnc56)cc4)c3)sc2c1
InChIInChI=1S/C44H26N4S/c45-27-28-11-20-40-41(23-28)49-44(48-40)37-25-35(29-12-16-31(17-13-29)38-9-1-5-33-7-3-21-46-42(33)38)24-36(26-37)30-14-18-32(19-15-30)39-10-2-6-34-8-4-22-47-43(34)39/h1-26H
InChIKeyBVSKIORZPGMOKJ-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.60
Rot. Bonds5

About 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile

2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile (PubChem CID 167017151) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
PubChem CID167017151
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
SMILESN#Cc1ccc2nc(-c3cc(-c4ccc(-c5cccc6cccnc56)cc4)cc(-c4ccc(-c5cccc6cccnc56)cc4)c3)sc2c1
InChIInChI=1S/C44H26N4S/c45-27-28-11-20-40-41(23-28)49-44(48-40)37-25-35(29-12-16-31(17-13-29)38-9-1-5-33-7-3-21-46-42(33)38)24-36(26-37)30-14-18-32(19-15-30)39-10-2-6-34-8-4-22-47-43(34)39/h1-26H
InChIKeyBVSKIORZPGMOKJ-UHFFFAOYSA-N
XLogP11.60
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3-(6-cyano-1,3-benzothiazol-2-yl)-5-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 167017044
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
3-quinolin-8-ylbenzonitrile
CID 4189045
2-[3-cyano-5-(7-cyanodibenzothiophen-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017283
2-[3,5-bis(7-cyanodibenzofuran-3-yl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017394
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
7-[4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]phenyl]dibenzothiophene-3-carbonitrile
CID 167017173
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
7-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]dibenzothiophene-3-carbonitrile
CID 167017156
4-(8-benzo[h]quinolin-9-yldibenzothiophen-1-yl)benzonitrile
CID 146210880
7-[3-(7-cyanodibenzothiophen-3-yl)-5-(6-trimethylsilyl-1,3-benzothiazol-2-yl)phenyl]dibenzothiophene-3-carbonitrile
CID 174001758
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile (CID 167017151) is 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile is N#Cc1ccc2nc(-c3cc(-c4ccc(-c5cccc6cccnc56)cc4)cc(-c4ccc(-c5cccc6cccnc56)cc4)c3)sc2c1.
What is the InChIKey of 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
The InChIKey is BVSKIORZPGMOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c45-27-28-11-20-40-41(23-28)49-44(48-40)37-25-35(29-12-16-31(17-13-29)38-9-1-5-33-7-3-21-46-42(33)38)24-36(26-37)30-14-18-32(19-15-30)39-10-2-6-34-8-4-22-47-43(34)39/h1-26H.
What are the key properties of 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile?
2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile has a molecular weight of 642.79 g/mol, XLogP of 11.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-quinolin-8-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 167017151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).