2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C42H26N2S — CID 163800171

IUPAC2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1
InChIInChI=1S/C42H26N2S/c1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36/h1-26H
InChIKeyHNEDXQMJUCLTMI-UHFFFAOYSA-N
MW590.75 g/mol
LogP11.82
Rot. Bonds4

About 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163800171) has the molecular formula C42H26N2S and a molecular weight of 590.75 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163800171
Molecular FormulaC42H26N2S
Molecular Weight590.75 g/mol
Exact Mass590.18
IUPAC Name2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1
InChIInChI=1S/C42H26N2S/c1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36/h1-26H
InChIKeyHNEDXQMJUCLTMI-UHFFFAOYSA-N
XLogP11.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.75
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160968814
2,4-bis(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-dibenzofuran-3-yl-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 163800168
2-(3-naphthalen-1-ylphenyl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-1-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(3-naphthalen-2-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163820275
4-naphthalen-2-yl-2-[7-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177129841
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-naphthalen-1-yl-4-[8-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-(4-phenylphenyl)-1,3,5-triazine;2-naphthalen-2-yl-4-[10-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-6-(4-phenylphenyl)-1,3,5-triazine;2-[6-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-10-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[10-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-5-yl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164986921
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-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[8-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzofuran-5-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156558162
2-dibenzothiophen-4-yl-4-(2-naphthalen-2-ylphenyl)-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 155480695

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 163800171) is 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2cc(-c3ccc(-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)nc5c4sc4ccccc45)cc3)ccc2c1.
What is the InChIKey of 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HNEDXQMJUCLTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2S/c1-2-10-33-26-34(25-18-27(33)8-1)28-16-21-31(22-17-28)39-41-40(37-13-5-6-15-38(37)45-41)44-42(43-39)32-23-19-30(20-24-32)36-14-7-11-29-9-3-4-12-35(29)36/h1-26H.
What are the key properties of 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 590.75 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-ylphenyl)-4-(4-naphthalen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163800171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).