6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline

C47H29N3S — CID 153268121

IUPAC6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5cc(-c6cccc7ccccc67)ccc5c5sc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(50-47(49-40)34-15-5-2-6-16-34)32-22-24-33(25-23-32)45-44-39-19-9-10-21-43(39)51-46(44)38-27-26-35(28-42(38)48-45)37-20-11-17-30-12-7-8-18-36(30)37/h1-29H
InChIKeyWWOVBVMSNNMMEL-UHFFFAOYSA-N
MW667.84 g/mol
LogP12.88
Rot. Bonds5

About 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline

6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (PubChem CID 153268121) has the molecular formula C47H29N3S and a molecular weight of 667.84 g/mol. Its IUPAC name is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.

Molecular Properties

Compound Name6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
PubChem CID153268121
Molecular FormulaC47H29N3S
Molecular Weight667.84 g/mol
Exact Mass667.21
IUPAC Name6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4nc5cc(-c6cccc7ccccc67)ccc5c5sc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(50-47(49-40)34-15-5-2-6-16-34)32-22-24-33(25-23-32)45-44-39-19-9-10-21-43(39)51-46(44)38-27-26-35(28-42(38)48-45)37-20-11-17-30-12-7-8-18-36(30)37/h1-29H
InChIKeyWWOVBVMSNNMMEL-UHFFFAOYSA-N
XLogP12.88
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.84
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline 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

4-(4,6-diphenylpyrimidin-2-yl)-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline;3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-c]quinoline
CID 161151841
3-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 157089598
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 146497934
6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129086546
6-naphthalen-1-yl-2-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzothiolo[3,2-c]quinoline
CID 158798187
2-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline
CID 157424729
6-[4-(4-phenyl-6-triphenylen-2-ylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 163849329
11-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-3-thia-12-azapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaene
CID 147338395
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 158635809
3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline;4-(2,6-diphenylpyrimidin-4-yl)-6-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline;4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline;4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-6-triphenylen-2-yl-[1]benzothiolo[3,2-c]quinoline
CID 159663313

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The IUPAC name of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline (CID 153268121) is 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline.
What is the SMILES notation for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The canonical SMILES for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4nc5cc(-c6cccc7ccccc67)ccc5c5sc6ccccc6c45)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
The InChIKey is WWOVBVMSNNMMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3S/c1-3-13-31(14-4-1)40-29-41(50-47(49-40)34-15-5-2-6-16-34)32-22-24-33(25-23-32)45-44-39-19-9-10-21-43(39)51-46(44)38-27-26-35(28-42(38)48-45)37-20-11-17-30-12-7-8-18-36(30)37/h1-29H.
What are the key properties of 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline?
6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline has a molecular weight of 667.84 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-naphthalen-1-yl-[1]benzothiolo[3,2-c]quinoline is sourced from PubChem (CID 153268121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).