8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine

C47H30N2S — CID 122693074

IUPAC8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cccc(-c4ccc5sc6cccnc6c5c4)c3)c2)cc1
InChIInChI=1S/C47H30N2S/c1-3-10-31(11-4-1)36-19-22-43-40(28-36)41-29-37(32-12-5-2-6-13-32)20-23-44(41)49(43)39-17-8-16-35(27-39)33-14-7-15-34(26-33)38-21-24-45-42(30-38)47-46(50-45)18-9-25-48-47/h1-30H
InChIKeyCQMVUUZKZJIMND-UHFFFAOYSA-N
MW654.84 g/mol
LogP13.21
Rot. Bonds5

About 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine

8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 122693074) has the molecular formula C47H30N2S and a molecular weight of 654.84 g/mol. Its IUPAC name is 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID122693074
Molecular FormulaC47H30N2S
Molecular Weight654.84 g/mol
Exact Mass654.21
IUPAC Name8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cccc(-c4ccc5sc6cccnc6c5c4)c3)c2)cc1
InChIInChI=1S/C47H30N2S/c1-3-10-31(11-4-1)36-19-22-43-40(28-36)41-29-37(32-12-5-2-6-13-32)20-23-44(41)49(43)39-17-8-16-35(27-39)33-14-7-15-34(26-33)38-21-24-45-42(30-38)47-46(50-45)18-9-25-48-47/h1-30H
InChIKeyCQMVUUZKZJIMND-UHFFFAOYSA-N
XLogP13.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408
8-[3-(2-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693027
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
3-[3-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]phenyl]-9-[3-[3-(3-dibenzothiophen-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 163777436
3-dibenzothiophen-2-yl-9-(3,5-diphenylphenyl)carbazole;3-dibenzothiophen-2-yl-9-[4-(4-phenylphenyl)phenyl]carbazole;3-dibenzothiophen-2-yl-9-[3-[3-(3-phenylphenyl)phenyl]phenyl]carbazole
CID 158633685
8-(3-carbazol-9-ylphenyl)-2-(3-phenylcarbazol-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271411
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
9-[3-(3,5-diphenylphenyl)phenyl]-3,6-diphenylcarbazole
CID 166509860
9-dibenzothiophen-3-yl-3-[9-[3-(3,5-diphenylphenyl)phenyl]carbazol-3-yl]-6-phenylcarbazole
CID 129265425
3-(3-bromo-5-dibenzothiophen-2-ylphenyl)-9-(3-phenylphenyl)carbazole
CID 122666262
6-[3-(3-carbazol-9-ylphenyl)phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 122693061
8-[3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;8-[3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine;8-[3-[2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenylpyrido[3,2-b]indole
CID 158361264

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine (CID 122693074) is 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-c3cccc(-c4ccc5sc6cccnc6c5c4)c3)c2)cc1.
What is the InChIKey of 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is CQMVUUZKZJIMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2S/c1-3-10-31(11-4-1)36-19-22-43-40(28-36)41-29-37(32-12-5-2-6-13-32)20-23-44(41)49(43)39-17-8-16-35(27-39)33-14-7-15-34(26-33)38-21-24-45-42(30-38)47-46(50-45)18-9-25-48-47/h1-30H.
What are the key properties of 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?
8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 654.84 g/mol, XLogP of 13.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(3,6-diphenylcarbazol-9-yl)phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 122693074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).