2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C52H33N3S — CID 142551363

IUPAC2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cccc34)c2)cc1
InChIInChI=1S/C52H33N3S/c1-4-16-34(17-5-1)36-20-12-23-39(32-36)47-51-48(54-52(53-47)35-18-6-2-7-19-35)45-30-15-28-42(50(45)56-51)38-22-13-21-37(33-38)41-27-14-29-44-43-26-10-11-31-46(43)55(49(41)44)40-24-8-3-9-25-40/h1-33H
InChIKeyAAJKVLKWJBAULX-UHFFFAOYSA-N
MW731.92 g/mol
LogP14.28
Rot. Bonds6

About 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142551363) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142551363
Molecular FormulaC52H33N3S
Molecular Weight731.92 g/mol
Exact Mass731.24
IUPAC Name2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cccc34)c2)cc1
InChIInChI=1S/C52H33N3S/c1-4-16-34(17-5-1)36-20-12-23-39(32-36)47-51-48(54-52(53-47)35-18-6-2-7-19-35)45-30-15-28-42(50(45)56-51)38-22-13-21-37(33-38)41-27-14-29-44-43-26-10-11-31-46(43)55(49(41)44)40-24-8-3-9-25-40/h1-33H
InChIKeyAAJKVLKWJBAULX-UHFFFAOYSA-N
XLogP14.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
6-[3-(3-carbazol-9-ylphenyl)phenyl]-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine;6-[3-(3-carbazol-9-ylphenyl)phenyl]-2-phenyl-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[3-phenyl-5-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161228080
2,4-diphenyl-9-[4-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159691054
6-(6-carbazol-9-ylnaphthalen-2-yl)-2-phenyl-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550998
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 147668438
10-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole;10-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 161495487
9-phenyl-1-[3-[3-phenyl-5-(9-phenylcarbazol-1-yl)phenyl]phenyl]carbazole
CID 71127197
2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142551131
6-(3-carbazol-9-ylphenyl)-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-1-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;6-(3-carbazol-9-ylphenyl)-4-naphthalen-2-yl-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[6-(3-phenylcarbazol-9-yl)naphthalen-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161068999
1-(9-phenylcarbazol-1-yl)-9-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 155305816

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 142551363) is 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc4c3sc3c(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cccc34)c2)cc1.
What is the InChIKey of 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is AAJKVLKWJBAULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c1-4-16-34(17-5-1)36-20-12-23-39(32-36)47-51-48(54-52(53-47)35-18-6-2-7-19-35)45-30-15-28-42(50(45)56-51)38-22-13-21-37(33-38)41-27-14-29-44-43-26-10-11-31-46(43)55(49(41)44)40-24-8-3-9-25-40/h1-33H.
What are the key properties of 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 731.92 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142551363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).