2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C46H29N3S — CID 142551153

IUPAC2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4ccc(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cc4c3n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-14-30(15-5-1)42-45-43(48-46(47-42)31-16-6-2-7-17-31)39-29-33(26-27-41(39)50-45)32-18-12-19-34(28-32)36-23-13-24-38-37-22-10-11-25-40(37)49(44(36)38)35-20-8-3-9-21-35/h1-29H
InChIKeyURNYUOCWOJZOKP-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142551153) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID142551153
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4ccc(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cc4c3n2)cc1
InChIInChI=1S/C46H29N3S/c1-4-14-30(15-5-1)42-45-43(48-46(47-42)31-16-6-2-7-17-31)39-29-33(26-27-41(39)50-45)32-18-12-19-34(28-32)36-23-13-24-38-37-22-10-11-25-40(37)49(44(36)38)35-20-8-3-9-21-35/h1-29H
InChIKeyURNYUOCWOJZOKP-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142550880
2-phenyl-6-[3-(9-phenylcarbazol-1-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 142551363
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
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
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
2,4-bis(4-dibenzofuran-4-ylphenyl)-8-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134399270
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 142551153) is 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3sc4ccc(-c5cccc(-c6cccc7c8ccccc8n(-c8ccccc8)c67)c5)cc4c3n2)cc1.
What is the InChIKey of 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is URNYUOCWOJZOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-14-30(15-5-1)42-45-43(48-46(47-42)31-16-6-2-7-17-31)39-29-33(26-27-41(39)50-45)32-18-12-19-34(28-32)36-23-13-24-38-37-22-10-11-25-40(37)49(44(36)38)35-20-8-3-9-21-35/h1-29H.
What are the key properties of 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142551153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).