4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C34H22N2S — CID 118229340

IUPAC4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c2)cc1
InChIInChI=1S/C34H22N2S/c1-3-10-23(11-4-1)27-14-9-15-28(22-27)24-18-20-26(21-19-24)34-35-31(25-12-5-2-6-13-25)33-32(36-34)29-16-7-8-17-30(29)37-33/h1-22H
InChIKeyZHNXWMUBGPPFOI-UHFFFAOYSA-N
MW490.63 g/mol
LogP9.51
Rot. Bonds4

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

4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118229340) has the molecular formula C34H22N2S and a molecular weight of 490.63 g/mol. Its IUPAC name is 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118229340
Molecular FormulaC34H22N2S
Molecular Weight490.63 g/mol
Exact Mass490.15
IUPAC Name4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c2)cc1
InChIInChI=1S/C34H22N2S/c1-3-10-23(11-4-1)27-14-9-15-28(22-27)24-18-20-26(21-19-24)34-35-31(25-12-5-2-6-13-25)33-32(36-34)29-16-7-8-17-30(29)37-33/h1-22H
InChIKeyZHNXWMUBGPPFOI-UHFFFAOYSA-N
XLogP9.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 59.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625
2-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-6,7-dimethyl-4-phenylthieno[3,2-d]pyrimidine;2-[3-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159159040

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118229340) is 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)c2)cc1.
What is the InChIKey of 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZHNXWMUBGPPFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N2S/c1-3-10-23(11-4-1)27-14-9-15-28(22-27)24-18-20-26(21-19-24)34-35-31(25-12-5-2-6-13-25)33-32(36-34)29-16-7-8-17-30(29)37-33/h1-22H.
What are the key properties of 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 490.63 g/mol, XLogP of 9.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118229340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).