4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C50H32N2O — CID 142294020

IUPAC4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6oc6c8ccccc8ccc76)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-3-12-33(13-4-1)34-24-26-36(27-25-34)46-32-47(52-50(51-46)37-15-5-2-6-16-37)41-20-10-18-39(31-41)38-17-9-19-40(30-38)43-22-11-23-44-45-29-28-35-14-7-8-21-42(35)48(45)53-49(43)44/h1-32H
InChIKeyIOSHJHKCYUXSTJ-UHFFFAOYSA-N
MW676.82 g/mol
LogP13.53
Rot. Bonds6

About 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 142294020) has the molecular formula C50H32N2O and a molecular weight of 676.82 g/mol. Its IUPAC name is 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID142294020
Molecular FormulaC50H32N2O
Molecular Weight676.82 g/mol
Exact Mass676.25
IUPAC Name4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6oc6c8ccccc8ccc76)c5)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H32N2O/c1-3-12-33(13-4-1)34-24-26-36(27-25-34)46-32-47(52-50(51-46)37-15-5-2-6-16-37)41-20-10-18-39(31-41)38-17-9-19-40(30-38)43-22-11-23-44-45-29-28-35-14-7-8-21-42(35)48(45)53-49(43)44/h1-32H
InChIKeyIOSHJHKCYUXSTJ-UHFFFAOYSA-N
XLogP13.53
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.82
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-phenanthro[1,2-b][1]benzofuran-10-yl-5-phenylphenyl)-2,6-diphenylpyrimidine
CID 171583610
2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613855
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 154613908
4-[3-(3-naphtho[1,2-b][1]benzofuran-8-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142293803
2,4-diphenyl-6-[3-(5-phenylnaphtho[1,2-b][1]benzofuran-10-yl)phenyl]pyrimidine
CID 164834780
2-[3-[18-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-5-yl]phenyl]-4,6-diphenylpyrimidine
CID 59147414
4-[3-[6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzofuran-4-yl]phenyl]-2-methyl-6-phenylpyrimidine
CID 123394368
4-phenyl-6-(4-phenylphenyl)-2-[10-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-8-yl]pyrimidine
CID 167424178
4-dibenzofuran-3-yl-2-[3-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)phenyl]-6-(3-phenylphenyl)pyrimidine
CID 139447211
4-(3-dibenzofuran-4-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 171583085
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-(6-naphtho[1,2-b][1]benzofuran-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162042107
2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-dibenzofuran-3-yl-4-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-6-(3-phenylphenyl)-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-1-yl-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 158286962

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 142294020) is 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cccc(-c6cccc7c6oc6c8ccccc8ccc76)c5)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is IOSHJHKCYUXSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2O/c1-3-12-33(13-4-1)34-24-26-36(27-25-34)46-32-47(52-50(51-46)37-15-5-2-6-16-37)41-20-10-18-39(31-41)38-17-9-19-40(30-38)43-22-11-23-44-45-29-28-35-14-7-8-21-42(35)48(45)53-49(43)44/h1-32H.
What are the key properties of 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 676.82 g/mol, XLogP of 13.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 142294020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).