3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole

C42H23N9S2 — CID 140982481

IUPAC3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)nnc4cc(-c5nccs5)c(-c5nsc6ccccc56)c(-n5nnc6ccccc65)c34)ccc2c1
InChIInChI=1S/C42H23N9S2/c1-3-11-26-24(9-1)19-20-43-39(26)40-36(31-18-17-25-10-2-5-13-29(25)45-31)37-32(46-48-40)23-28(42-44-21-22-52-42)35(38-27-12-4-8-16-34(27)53-49-38)41(37)51-33-15-7-6-14-30(33)47-50-51/h1-23H
InChIKeyQVLZRGWPVZVAER-UHFFFAOYSA-N
MW717.84 g/mol
LogP10.19
Rot. Bonds5

About 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole

3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole (PubChem CID 140982481) has the molecular formula C42H23N9S2 and a molecular weight of 717.84 g/mol. Its IUPAC name is 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole.

Molecular Properties

Compound Name3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole
PubChem CID140982481
Molecular FormulaC42H23N9S2
Molecular Weight717.84 g/mol
Exact Mass717.15
IUPAC Name3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)nnc4cc(-c5nccs5)c(-c5nsc6ccccc56)c(-n5nnc6ccccc65)c34)ccc2c1
InChIInChI=1S/C42H23N9S2/c1-3-11-26-24(9-1)19-20-43-39(26)40-36(31-18-17-25-10-2-5-13-29(25)45-31)37-32(46-48-40)23-28(42-44-21-22-52-42)35(38-27-12-4-8-16-34(27)53-49-38)41(37)51-33-15-7-6-14-30(33)47-50-51/h1-23H
InChIKeyQVLZRGWPVZVAER-UHFFFAOYSA-N
XLogP10.19
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole with MolForge

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Related Compounds

CID 139140262
CID 139140262
2,3-Bis{5-[4-(9h-carbazol-9-yl)phenyl]thiophen-2-yl}pyrazino[2,3-f][1,10]phenanthroline
CID 171905077
2-[4-[8-[4-(1,3-Benzothiazol-2-yl)phenyl]-2,3-dipyridin-2-ylquinoxalin-5-yl]phenyl]-1,3-benzothiazole
CID 58161748
2-[4-(8-quinolin-3-yl-3H-pyrazolo[3,4-c]quinolin-1-yl)phenyl]-1,3-thiazole
CID 58412288
2-[3-(1,10-Phenanthrolin-5-yl)-5-(1-phenyltriazol-4-yl)phenyl]-1,3-benzothiazole
CID 58479971
2-[3-Carbazol-9-yl-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole
CID 58480008
2-[3-(1,10-Phenanthrolin-5-yl)-5-(1-phenyl-4,5-dihydrotriazol-4-yl)phenyl]-1,3-benzothiazole
CID 70870176
2-[4-[23-[4-(1,3-Benzothiazol-2-yl)phenyl]-4,9,18,23-tetrazaoctacyclo[13.13.2.02,10.03,8.012,29.016,24.017,22.026,30]triaconta-1(29),2(10),3(8),4,6,11,13,15(30),16(24),17(22),18,20,25,27-tetradecaen-9-yl]phenyl]-1,3-benzothiazole
CID 89308896
9-(1,10-Phenanthrolin-5-yl)-5-phenyl-20-thia-4,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 89862318
5-(22-Phenyl-8,22-diazaheptacyclo[13.6.1.04,20.07,19.09,18.012,17.016,21]docosa-1(21),2,4(20),6,9,11,13,16,18-nonaen-8-yl)thieno[3,4-b]pyrazine
CID 90250000
8-[3-[6-[9-(2,6-Diphenyl-4-pyridinyl)carbazol-2-yl]pyrazin-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 117747519
8-[2-[5-[9-(2,6-Diphenyl-4-pyridinyl)carbazol-3-yl]pyrazin-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 117748109

Frequently Asked Questions

What is the IUPAC name of 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole?
The IUPAC name of 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole (CID 140982481) is 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole.
What is the SMILES notation for 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole?
The canonical SMILES for 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole is c1ccc2nc(-c3c(-c4nccc5ccccc45)nnc4cc(-c5nccs5)c(-c5nsc6ccccc56)c(-n5nnc6ccccc65)c34)ccc2c1.
What is the InChIKey of 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole?
The InChIKey is QVLZRGWPVZVAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N9S2/c1-3-11-26-24(9-1)19-20-43-39(26)40-36(31-18-17-25-10-2-5-13-29(25)45-31)37-32(46-48-40)23-28(42-44-21-22-52-42)35(38-27-12-4-8-16-34(27)53-49-38)41(37)51-33-15-7-6-14-30(33)47-50-51/h1-23H.
What are the key properties of 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole?
3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole has a molecular weight of 717.84 g/mol, XLogP of 10.19, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(benzotriazol-1-yl)-3-isoquinolin-1-yl-4-quinolin-2-yl-7-(1,3-thiazol-2-yl)cinnolin-6-yl]-1,2-benzothiazole is sourced from PubChem (CID 140982481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).