12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole

C42H26N2S — CID 134530248

IUPAC12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)cccc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-14-27(15-4-1)43-35-22-10-7-19-31(35)39-30(21-13-24-37(39)43)33-26-34-29-18-9-12-25-38(29)45-42(34)41-40(33)32-20-8-11-23-36(32)44(41)28-16-5-2-6-17-28/h1-26H
InChIKeyCZGXTVDXLIJDPT-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.92
Rot. Bonds3

About 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole

12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 134530248) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID134530248
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-n2c3ccccc3c3c(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)cccc32)cc1
InChIInChI=1S/C42H26N2S/c1-3-14-27(15-4-1)43-35-22-10-7-19-31(35)39-30(21-13-24-37(39)43)33-26-34-29-18-9-12-25-38(29)45-42(34)41-40(33)32-20-8-11-23-36(32)44(41)28-16-5-2-6-17-28/h1-26H
InChIKeyCZGXTVDXLIJDPT-UHFFFAOYSA-N
XLogP11.92
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 134530228
CID 152782904
CID 152782904
9-(2-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827905
12-phenyl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(3-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160860799
10-phenyl-7-[2-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828529
9-(2-dibenzothiophen-3-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164827815
10-phenyl-9-[2-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828067
9-(4-dibenzothiophen-1-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828100
10-phenyl-9-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 164827876
9-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580043
7-dibenzothiophen-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122599828
5-(9-naphthalen-1-ylcarbazol-3-yl)-12-(4-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole;12-(3-phenylphenyl)-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 160706805

Frequently Asked Questions

What is the IUPAC name of 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole (CID 134530248) is 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-n2c3ccccc3c3c(-c4cc5c6ccccc6sc5c5c4c4ccccc4n5-c4ccccc4)cccc32)cc1.
What is the InChIKey of 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is CZGXTVDXLIJDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-3-14-27(15-4-1)43-35-22-10-7-19-31(35)39-30(21-13-24-37(39)43)33-26-34-29-18-9-12-25-38(29)45-42(34)41-40(33)32-20-8-11-23-36(32)44(41)28-16-5-2-6-17-28/h1-26H.
What are the key properties of 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole?
12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 590.75 g/mol, XLogP of 11.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 134530248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).