4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine

C43H27N5O — CID 118245310

IUPAC4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ncnc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C43H27N5O/c1-4-13-28(14-5-1)33-24-34(26-35(25-33)38-40-39(45-27-44-38)36-21-10-11-22-37(36)49-40)31-19-12-20-32(23-31)43-47-41(29-15-6-2-7-16-29)46-42(48-43)30-17-8-3-9-18-30/h1-27H
InChIKeyOAQMZQZZLGTJMA-UHFFFAOYSA-N
MW629.72 g/mol
LogP10.56
Rot. Bonds6

About 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine

4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 118245310) has the molecular formula C43H27N5O and a molecular weight of 629.72 g/mol. Its IUPAC name is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID118245310
Molecular FormulaC43H27N5O
Molecular Weight629.72 g/mol
Exact Mass629.22
IUPAC Name4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ncnc4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C43H27N5O/c1-4-13-28(14-5-1)33-24-34(26-35(25-33)38-40-39(45-27-44-38)36-21-10-11-22-37(36)49-40)31-19-12-20-32(23-31)43-47-41(29-15-6-2-7-16-29)46-42(48-43)30-17-8-3-9-18-30/h1-27H
InChIKeyOAQMZQZZLGTJMA-UHFFFAOYSA-N
XLogP10.56
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 118229286
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[3-[4-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;2-[4-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]phenyl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 158921700
2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118229336
2-[3-(3,5-diphenylphenyl)phenyl]-4-[3-[3-phenyl-5-[3-[4-[3-[4-[3-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 123166635
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
2-(4-phenylphenyl)-4-[3-[3-[3-[3-[2-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489746
2-(3-phenylphenyl)-4-[4-[2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489686
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489637
2-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718
8-dibenzofuran-2-yl-4-(3,5-diphenylphenyl)-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 134399124
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-2-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 118245556
4-[3-(3-dibenzofuran-1-ylphenyl)phenyl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 162485301

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 118245310) is 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc(-c3ncnc4c3oc3ccccc34)c2)cc1.
What is the InChIKey of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OAQMZQZZLGTJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O/c1-4-13-28(14-5-1)33-24-34(26-35(25-33)38-40-39(45-27-44-38)36-21-10-11-22-37(36)49-40)31-19-12-20-32(23-31)43-47-41(29-15-6-2-7-16-29)46-42(48-43)30-17-8-3-9-18-30/h1-27H.
What are the key properties of 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 629.72 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 118245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).