12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole

C31H16N2S3 — CID 167453883

IUPAC12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)sc1ccc3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)sc3c12
InChIInChI=1S/C31H16N2S3/c1-4-10-22-17(7-1)18-13-15-25-27(19-8-2-5-11-23(19)34-25)29(18)33(22)31-32-21-14-16-26-28(30(21)36-31)20-9-3-6-12-24(20)35-26/h1-16H
InChIKeyWJKPHHIFMVTMPG-UHFFFAOYSA-N
MW512.68 g/mol
LogP10.13
Rot. Bonds1

About 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole

12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 167453883) has the molecular formula C31H16N2S3 and a molecular weight of 512.68 g/mol. Its IUPAC name is 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID167453883
Molecular FormulaC31H16N2S3
Molecular Weight512.68 g/mol
Exact Mass512.05
IUPAC Name12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc2c(c1)sc1ccc3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)sc3c12
InChIInChI=1S/C31H16N2S3/c1-4-10-22-17(7-1)18-13-15-25-27(19-8-2-5-11-23(19)34-25)29(18)33(22)31-32-21-14-16-26-28(30(21)36-31)20-9-3-6-12-24(20)35-26/h1-16H
InChIKeyWJKPHHIFMVTMPG-UHFFFAOYSA-N
XLogP10.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517
2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 174338800
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
2-(2,5-diphenylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453764
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
12-(3,5-diazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaen-4-yl)-[1]benzothiolo[3,2-a]carbazole
CID 138569003
12-phenyl-15-(4-phenylphenyl)-24-thia-12,15-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.018,23]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),18,20,22,26-dodecaene
CID 144705068
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
10-(1,3-benzothiazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 121298667
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679

Frequently Asked Questions

What is the IUPAC name of 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 167453883) is 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc2c(c1)sc1ccc3nc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)sc3c12.
What is the InChIKey of 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is WJKPHHIFMVTMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H16N2S3/c1-4-10-22-17(7-1)18-13-15-25-27(19-8-2-5-11-23(19)34-25)29(18)33(22)31-32-21-14-16-26-28(30(21)36-31)20-9-3-6-12-24(20)35-26/h1-16H.
What are the key properties of 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole?
12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 512.68 g/mol, XLogP of 10.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 167453883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).