4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

C54H34N2O — CID 164835304

IUPAC4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc6oc7c8ccccc8c(-c8ccc9ccccc9c8)cc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C54H34N2O/c1-3-13-35(14-4-1)41-19-11-20-43(32-41)50-34-49(55-54(56-50)39-16-5-2-6-17-39)38-28-26-37(27-29-38)44-23-12-24-51-52(44)48-33-47(45-21-9-10-22-46(45)53(48)57-51)42-30-25-36-15-7-8-18-40(36)31-42/h1-34H
InChIKeyXMYNZTYVSSKGJQ-UHFFFAOYSA-N
MW726.88 g/mol
LogP14.68
Rot. Bonds6

About 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine

4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (PubChem CID 164835304) has the molecular formula C54H34N2O and a molecular weight of 726.88 g/mol. Its IUPAC name is 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
PubChem CID164835304
Molecular FormulaC54H34N2O
Molecular Weight726.88 g/mol
Exact Mass726.27
IUPAC Name4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc6oc7c8ccccc8c(-c8ccc9ccccc9c8)cc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C54H34N2O/c1-3-13-35(14-4-1)41-19-11-20-43(32-41)50-34-49(55-54(56-50)39-16-5-2-6-17-39)38-28-26-37(27-29-38)44-23-12-24-51-52(44)48-33-47(45-21-9-10-22-46(45)53(48)57-51)42-30-25-36-15-7-8-18-40(36)31-42/h1-34H
InChIKeyXMYNZTYVSSKGJQ-UHFFFAOYSA-N
XLogP14.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 164835046
2,4-diphenyl-6-[3-[3-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]pyrimidine
CID 164834788
4-[4-(5-dibenzofuran-4-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 164835257
2-naphthalen-2-yl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176817611
2,4-diphenyl-6-[3-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164835316
4-[5-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]benzonitrile
CID 164834764
2-naphthalen-2-yl-4-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 176818745
4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
CID 164835133
4-(3-dibenzofuran-1-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171584041
4-[5-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-9-yl]-2,6-diphenylpyrimidine
CID 169048858
4-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine
CID 121460850
9-[4-[5-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphtho[1,2-b][1]benzofuran-7-yl]phenyl]carbazole
CID 164834774

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The IUPAC name of 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine (CID 164835304) is 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cccc6oc7c8ccccc8c(-c8ccc9ccccc9c8)cc7c56)cc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
The InChIKey is XMYNZTYVSSKGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2O/c1-3-13-35(14-4-1)41-19-11-20-43(32-41)50-34-49(55-54(56-50)39-16-5-2-6-17-39)38-28-26-37(27-29-38)44-23-12-24-51-52(44)48-33-47(45-21-9-10-22-46(45)53(48)57-51)42-30-25-36-15-7-8-18-40(36)31-42/h1-34H.
What are the key properties of 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine?
4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine has a molecular weight of 726.88 g/mol, XLogP of 14.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine is sourced from PubChem (CID 164835304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).