4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine

C38H22N4OS — CID 122489496

IUPAC4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C38H22N4OS/c1-3-12-23(13-4-1)33-31-27-18-7-9-20-29(27)43-37(31)41-36(39-33)26-17-11-16-25(22-26)34-32-28-19-8-10-21-30(28)44-38(32)42-35(40-34)24-14-5-2-6-15-24/h1-22H
InChIKeyKLTRAVGPTJXXQZ-UHFFFAOYSA-N
MW582.69 g/mol
LogP10.20
Rot. Bonds4

About 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine

4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122489496) has the molecular formula C38H22N4OS and a molecular weight of 582.69 g/mol. Its IUPAC name is 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
PubChem CID122489496
Molecular FormulaC38H22N4OS
Molecular Weight582.69 g/mol
Exact Mass582.15
IUPAC Name4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C38H22N4OS/c1-3-12-23(13-4-1)33-31-27-18-7-9-20-29(27)43-37(31)41-36(39-33)26-17-11-16-25(22-26)34-32-28-19-8-10-21-30(28)44-38(32)42-35(40-34)24-14-5-2-6-15-24/h1-22H
InChIKeyKLTRAVGPTJXXQZ-UHFFFAOYSA-N
XLogP10.20
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 510.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenyl-4-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-[3-[3-[3-phenyl-5-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 157189714
2-(4-phenylphenyl)-4-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489787
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
2-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628772
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
2-[3-(3-dibenzofuran-4-ylphenyl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 134253007
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628767

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (CID 122489496) is 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is KLTRAVGPTJXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N4OS/c1-3-12-23(13-4-1)33-31-27-18-7-9-20-29(27)43-37(31)41-36(39-33)26-17-11-16-25(22-26)34-32-28-19-8-10-21-30(28)44-38(32)42-35(40-34)24-14-5-2-6-15-24/h1-22H.
What are the key properties of 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 582.69 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122489496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).