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

C44H26N2OS — CID 164707897

IUPAC2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5oc6c(-c7ccccc7)cccc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)40-43-41(34-18-9-10-21-38(34)48-43)46-44(45-40)36-26-37-39(33-17-8-7-16-32(33)36)35-20-11-19-31(42(35)47-37)29-14-5-2-6-15-29/h1-26H
InChIKeyJSKKPALOFUWUBH-UHFFFAOYSA-N
MW630.77 g/mol
LogP12.57
Rot. Bonds4

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

2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164707897) has the molecular formula C44H26N2OS and a molecular weight of 630.77 g/mol. Its IUPAC name is 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164707897
Molecular FormulaC44H26N2OS
Molecular Weight630.77 g/mol
Exact Mass630.18
IUPAC Name2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cc5oc6c(-c7ccccc7)cccc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)40-43-41(34-18-9-10-21-38(34)48-43)46-44(45-40)36-26-37-39(33-17-8-7-16-32(33)36)35-20-11-19-31(42(35)47-37)29-14-5-2-6-15-29/h1-26H
InChIKeyJSKKPALOFUWUBH-UHFFFAOYSA-N
XLogP12.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 160535133
2-[6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978236
2-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[4-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159276676
4-(7-phenylnaphthalen-2-yl)-2-[6-(3-phenylphenyl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170091950
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 148520019
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152811481
4-phenyl-2-[6-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978377
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
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
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-[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

Frequently Asked Questions

What is the IUPAC name of 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 164707897) is 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cc5oc6c(-c7ccccc7)cccc6c5c5ccccc45)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JSKKPALOFUWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-3-12-27(13-4-1)28-22-24-30(25-23-28)40-43-41(34-18-9-10-21-38(34)48-43)46-44(45-40)36-26-37-39(33-17-8-7-16-32(33)36)35-20-11-19-31(42(35)47-37)29-14-5-2-6-15-29/h1-26H.
What are the key properties of 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 630.77 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-phenylnaphtho[2,1-b][1]benzofuran-5-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164707897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).