12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole

C42H22N4S3 — CID 135178433

IUPAC12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c4nsnc34)c21
InChIInChI=1S/C42H22N4S3/c1-5-13-31-23(9-1)27-17-19-29-25-11-3-7-15-35(25)47-41(29)39(27)45(31)33-21-22-34(38-37(33)43-49-44-38)46-32-14-6-2-10-24(32)28-18-20-30-26-12-4-8-16-36(26)48-42(30)40(28)46/h1-22H
InChIKeyCQLFKUNKQLDRCL-UHFFFAOYSA-N
MW678.87 g/mol
LogP12.62
Rot. Bonds2

About 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole

12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 135178433) has the molecular formula C42H22N4S3 and a molecular weight of 678.87 g/mol. Its IUPAC name is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
PubChem CID135178433
Molecular FormulaC42H22N4S3
Molecular Weight678.87 g/mol
Exact Mass678.10
IUPAC Name12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c4nsnc34)c21
InChIInChI=1S/C42H22N4S3/c1-5-13-31-23(9-1)27-17-19-29-25-11-3-7-15-35(25)47-41(29)39(27)45(31)33-21-22-34(38-37(33)43-49-44-38)46-32-14-6-2-10-24(32)28-18-20-30-26-12-4-8-16-36(26)48-42(30)40(28)46/h1-22H
InChIKeyCQLFKUNKQLDRCL-UHFFFAOYSA-N
XLogP12.62
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.87
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole with MolForge

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Related Compounds

12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-(6-carbazol-9-ylnaphthalen-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 167193290
12-iodo-[1]benzothiolo[2,3-a]carbazole
CID 126517535
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
9-[4-[4-(3-carbazol-9-yldibenzothiophen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]carbazole
CID 153300131
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]carbazole
CID 118530397
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
12-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenyldibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156574802
12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129224883
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 170407101

Frequently Asked Questions

What is the IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole (CID 135178433) is 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(c1)sc1c2ccc2c3ccccc3n(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)c4nsnc34)c21.
What is the InChIKey of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is CQLFKUNKQLDRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N4S3/c1-5-13-31-23(9-1)27-17-19-29-25-11-3-7-15-35(25)47-41(29)39(27)45(31)33-21-22-34(38-37(33)43-49-44-38)46-32-14-6-2-10-24(32)28-18-20-30-26-12-4-8-16-36(26)48-42(30)40(28)46/h1-22H.
What are the key properties of 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole?
12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 678.87 g/mol, XLogP of 12.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 135178433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).