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

C43H27N5O — CID 122628602

IUPAC2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H27N5O/c1-4-12-30(13-5-1)37-39-38(35-18-10-11-19-36(35)49-39)45-40(44-37)33-24-20-28(21-25-33)29-22-26-34(27-23-29)43-47-41(31-14-6-2-7-15-31)46-42(48-43)32-16-8-3-9-17-32/h1-27H
InChIKeyLXUMHBFICAQRGS-UHFFFAOYSA-N
MW629.72 g/mol
LogP10.56
Rot. Bonds6

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

2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 122628602) has the molecular formula C43H27N5O and a molecular weight of 629.72 g/mol. Its IUPAC name is 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID122628602
Molecular FormulaC43H27N5O
Molecular Weight629.72 g/mol
Exact Mass629.22
IUPAC Name2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H27N5O/c1-4-12-30(13-5-1)37-39-38(35-18-10-11-19-36(35)49-39)45-40(44-37)33-24-20-28(21-25-33)29-22-26-34(27-23-29)43-47-41(31-14-6-2-7-15-31)46-42(48-43)32-16-8-3-9-17-32/h1-27H
InChIKeyLXUMHBFICAQRGS-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

4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508
2-phenyl-4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489550
2-phenyl-4-[3-[3-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489509
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
4-(4-phenylphenyl)-2-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 118229247
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-[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
2-[4-(3-dibenzofuran-2-ylphenyl)phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146647718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 122628602) is 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc(-c6ccccc6)c6oc7ccccc7c6n5)cc4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LXUMHBFICAQRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5O/c1-4-12-30(13-5-1)37-39-38(35-18-10-11-19-36(35)49-39)45-40(44-37)33-24-20-28(21-25-33)29-22-26-34(27-23-29)43-47-41(31-14-6-2-7-15-31)46-42(48-43)32-16-8-3-9-17-32/h1-27H.
What are the key properties of 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[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 2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 122628602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).