2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole

C41H23N3S2 — CID 174338800

IUPAC2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3ccccc3n(-c3nc4ccc5sc6ccccc6c5c4s3)c2c1
InChIInChI=1S/C41H23N3S2/c1-2-10-25-22-35-31(21-24(25)9-1)28-12-4-6-14-33(28)43(35)26-17-18-29-27-11-3-7-15-34(27)44(36(29)23-26)41-42-32-19-20-38-39(40(32)46-41)30-13-5-8-16-37(30)45-38/h1-23H
InChIKeyGFSCVGKRMIYOGM-UHFFFAOYSA-N
MW621.79 g/mol
LogP12.01
Rot. Bonds2

About 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole

2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 174338800) has the molecular formula C41H23N3S2 and a molecular weight of 621.79 g/mol. Its IUPAC name is 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID174338800
Molecular FormulaC41H23N3S2
Molecular Weight621.79 g/mol
Exact Mass621.13
IUPAC Name2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3ccccc3n(-c3nc4ccc5sc6ccccc6c5c4s3)c2c1
InChIInChI=1S/C41H23N3S2/c1-2-10-25-22-35-31(21-24(25)9-1)28-12-4-6-14-33(28)43(35)26-17-18-29-27-11-3-7-15-34(27)44(36(29)23-26)41-42-32-19-20-38-39(40(32)46-41)30-13-5-8-16-37(30)45-38/h1-23H
InChIKeyGFSCVGKRMIYOGM-UHFFFAOYSA-N
XLogP12.01
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-([1]benzothiolo[2,3-g][1,3]benzothiazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 167453883
2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453361
2-(3-carbazol-9-ylcarbazol-9-yl)-5-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167454279
22-[7-(9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaen-22-yl)dibenzofuran-3-yl]-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene
CID 126621526
22-phenyl-9-thia-22-azahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16,18,20-undecaene;sulfane
CID 145261554
2-(2,5-diphenylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453764
2-([1]benzothiolo[2,3-b]carbazol-7-yl)-[1]benzofuro[2,3-g][1,3]benzothiazole
CID 167454050
2-(9-dibenzothiophen-1-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243987
18-carbazol-9-yl-14-naphthalen-2-yl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 122593667
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 174338800) is 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc2cc3c(cc2c1)c1ccccc1n3-c1ccc2c3ccccc3n(-c3nc4ccc5sc6ccccc6c5c4s3)c2c1.
What is the InChIKey of 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is GFSCVGKRMIYOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N3S2/c1-2-10-25-22-35-31(21-24(25)9-1)28-12-4-6-14-33(28)43(35)26-17-18-29-27-11-3-7-15-34(27)44(36(29)23-26)41-42-32-19-20-38-39(40(32)46-41)30-13-5-8-16-37(30)45-38/h1-23H.
What are the key properties of 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole?
2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 621.79 g/mol, XLogP of 12.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzo[b]carbazol-5-ylcarbazol-9-yl)-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 174338800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).