4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine

C42H24N2OS — CID 176818693

IUPAC4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3c4cc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)ccc4oc3c3ccccc23)cc1
InChIInChI=1S/C42H24N2OS/c1-2-11-26(12-3-1)33-24-35-34-23-29(20-21-36(34)45-40(35)31-15-7-6-14-30(31)33)42-43-38(28-19-18-25-10-4-5-13-27(25)22-28)41-39(44-42)32-16-8-9-17-37(32)46-41/h1-24H
InChIKeyWPARRCYAROMFMX-UHFFFAOYSA-N
MW604.73 g/mol
LogP12.05
Rot. Bonds3

About 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 176818693) has the molecular formula C42H24N2OS and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID176818693
Molecular FormulaC42H24N2OS
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3c4cc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)ccc4oc3c3ccccc23)cc1
InChIInChI=1S/C42H24N2OS/c1-2-11-26(12-3-1)33-24-35-34-23-29(20-21-36(34)45-40(35)31-15-7-6-14-30(31)33)42-43-38(28-19-18-25-10-4-5-13-27(25)22-28)41-39(44-42)32-16-8-9-17-37(32)46-41/h1-24H
InChIKeyWPARRCYAROMFMX-UHFFFAOYSA-N
XLogP12.05
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-2-[5-(3-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 176818534
4-(4-naphthalen-2-ylphenyl)-2-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 169048817
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 169048792
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170092022
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
2-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-8-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176817731
4-naphthalen-2-yl-2-(3-naphthalen-2-yl-8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170092715
2-[8-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 157361381
2-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978282
2-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]-4,6-diphenyl-1,3,5-triazine
CID 167143677

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 176818693) is 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc3c4cc(-c5nc(-c6ccc7ccccc7c6)c6sc7ccccc7c6n5)ccc4oc3c3ccccc23)cc1.
What is the InChIKey of 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WPARRCYAROMFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2OS/c1-2-11-26(12-3-1)33-24-35-34-23-29(20-21-36(34)45-40(35)31-15-7-6-14-30(31)33)42-43-38(28-19-18-25-10-4-5-13-27(25)22-28)41-39(44-42)32-16-8-9-17-37(32)46-41/h1-24H.
What are the key properties of 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 604.73 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 176818693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).