4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

C38H22N2OS — CID 176853530

IUPAC4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c4oc5ccccc5c4n2)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C38H22N2OS/c1-3-11-23(12-4-1)25-19-20-27-29(21-25)31(22-30-26-15-8-10-18-33(26)42-37(27)30)38-39-34(24-13-5-2-6-14-24)36-35(40-38)28-16-7-9-17-32(28)41-36/h1-22H
InChIKeyJUATZHNRAOJXON-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.90
Rot. Bonds3

About 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine

4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 176853530) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID176853530
Molecular FormulaC38H22N2OS
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC Name4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c4oc5ccccc5c4n2)cc2c4ccccc4sc32)cc1
InChIInChI=1S/C38H22N2OS/c1-3-11-23(12-4-1)25-19-20-27-29(21-25)31(22-30-26-15-8-10-18-33(26)42-37(27)30)38-39-34(24-13-5-2-6-14-24)36-35(40-38)28-16-7-9-17-32(28)41-36/h1-22H
InChIKeyJUATZHNRAOJXON-UHFFFAOYSA-N
XLogP10.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 154978300
2,4-di(dibenzothiophen-4-yl)-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485320
2-[6-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 155050043
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
2-phenyl-4-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 154978686
2-(4-phenylphenyl)-4-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158895567
2-dibenzothiophen-1-yl-4-(10-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 176818467
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159196754
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309403
2-(9-phenylnaphtho[1,2-b][1]benzofuran-5-yl)-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 176817701
5-[3-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]isoquinoline
CID 163488407

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 176853530) is 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c(-c2nc(-c4ccccc4)c4oc5ccccc5c4n2)cc2c4ccccc4sc32)cc1.
What is the InChIKey of 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is JUATZHNRAOJXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-3-11-23(12-4-1)25-19-20-27-29(21-25)31(22-30-26-15-8-10-18-33(26)42-37(27)30)38-39-34(24-13-5-2-6-14-24)36-35(40-38)28-16-7-9-17-32(28)41-36/h1-22H.
What are the key properties of 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine?
4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 554.67 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-(3-phenylnaphtho[1,2-b][1]benzothiol-5-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 176853530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).