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

C48H30N2S — CID 134530228

IUPAC5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-31(15-4-1)32-16-13-19-35(28-32)50-43-24-11-8-22-38(43)46-39(30-41-37-21-9-12-25-45(37)51-48(41)47(46)50)33-26-27-44-40(29-33)36-20-7-10-23-42(36)49(44)34-17-5-2-6-18-34/h1-30H
InChIKeyUWVJHSFCFIBNSY-UHFFFAOYSA-N
MW666.85 g/mol
LogP13.58
Rot. Bonds4

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

5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 134530228) has the molecular formula C48H30N2S and a molecular weight of 666.85 g/mol. Its IUPAC name is 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID134530228
Molecular FormulaC48H30N2S
Molecular Weight666.85 g/mol
Exact Mass666.21
IUPAC Name5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(-c2cccc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c6ccccc6sc5c43)c2)cc1
InChIInChI=1S/C48H30N2S/c1-3-14-31(15-4-1)32-16-13-19-35(28-32)50-43-24-11-8-22-38(43)46-39(30-41-37-21-9-12-25-45(37)51-48(41)47(46)50)33-26-27-44-40(29-33)36-20-7-10-23-42(36)49(44)34-17-5-2-6-18-34/h1-30H
InChIKeyUWVJHSFCFIBNSY-UHFFFAOYSA-N
XLogP13.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
12-naphthalen-1-yl-5-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 134530240
3-dibenzothiophen-4-yl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole
CID 129065103
12-naphthalen-2-yl-5-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-2-yl-5-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole;12-naphthalen-1-yl-5-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-a]carbazole
CID 159922238
7-(3-dibenzothiophen-4-ylphenyl)-5,12-diphenylindolo[3,2-a]carbazole;12-phenyl-5-(9-phenylcarbazol-3-yl)indolo[3,2-c]carbazole;5-phenyl-12-[4-(9-phenylcarbazol-3-yl)phenyl]indolo[3,2-c]carbazole
CID 159461030
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-phenyl-5-(9-phenylcarbazol-4-yl)-[1]benzothiolo[2,3-a]carbazole
CID 134530248
11,12-diphenyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indolo[2,3-a]carbazole
CID 138736516
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-dibenzothiophen-2-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-3-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;3-dibenzothiophen-4-yl-9-phenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 158760951
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318

Frequently Asked Questions

What is the IUPAC name of 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole (CID 134530228) is 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2cccc(-n3c4ccccc4c4c(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc5c6ccccc6sc5c43)c2)cc1.
What is the InChIKey of 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is UWVJHSFCFIBNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2S/c1-3-14-31(15-4-1)32-16-13-19-35(28-32)50-43-24-11-8-22-38(43)46-39(30-41-37-21-9-12-25-45(37)51-48(41)47(46)50)33-26-27-44-40(29-33)36-20-7-10-23-42(36)49(44)34-17-5-2-6-18-34/h1-30H.
What are the key properties of 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole?
5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 666.85 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-phenylcarbazol-3-yl)-12-(3-phenylphenyl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 134530228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).