2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine

C29H21BrN2O — CID 134569520

IUPAC2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2cc(Br)cc3c2oc2ccccc23)n1
InChIInChI=1S/C29H21BrN2O/c1-18-9-5-6-12-21(18)26-17-25(19-10-3-2-4-11-19)31-29(32-26)24-16-20(30)15-23-22-13-7-8-14-27(22)33-28(23)24/h2-8,10-18H,9H2,1H3
InChIKeyBTLSJJHYXNATQH-UHFFFAOYSA-N
MW493.40 g/mol
LogP8.45
Rot. Bonds3

About 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine

2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine (PubChem CID 134569520) has the molecular formula C29H21BrN2O and a molecular weight of 493.40 g/mol. Its IUPAC name is 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine
PubChem CID134569520
Molecular FormulaC29H21BrN2O
Molecular Weight493.40 g/mol
Exact Mass492.08
IUPAC Name2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2cc(Br)cc3c2oc2ccccc23)n1
InChIInChI=1S/C29H21BrN2O/c1-18-9-5-6-12-21(18)26-17-25(19-10-3-2-4-11-19)31-29(32-26)24-16-20(30)15-23-22-13-7-8-14-27(22)33-28(23)24/h2-8,10-18H,9H2,1H3
InChIKeyBTLSJJHYXNATQH-UHFFFAOYSA-N
XLogP8.45
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-dibenzofuran-2-yldibenzofuran-1-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenyl-1,3,5-triazine
CID 170127951
14-(6-methylcyclohexa-1,3-dien-1-yl)-2-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 163519159
4-methyl-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]-2-phenylpyrimidine
CID 156510300
2-dibenzofuran-4-yl-4-methyl-6-phenylpyrimidine
CID 153287816
2-dibenzofuran-3-yl-4-(5-dibenzofuran-1-ylnaphthalen-1-yl)-6-(6-methylcyclohexa-1,3-dien-1-yl)-1,3,5-triazine
CID 170133231
2-(4-dibenzofuran-4-ylphenyl)-4,6-diphenylpyrimidine
CID 134271754
2-dibenzofuran-4-yl-4-[3,5-di(dibenzofuran-4-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 130465872
2-dibenzofuran-4-yl-4-phenyl-6-triphenylen-2-ylpyrimidine
CID 129223980
4,6-di(dibenzofuran-4-yl)-2-(2-phenylphenyl)pyrimidine
CID 167349491
2-(1-dibenzofuran-4-yldibenzofuran-4-yl)-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 157084130
4-(10-bromo-1,9a-dihydroanthracen-9-yl)dibenzofuran
CID 170227182
2-dibenzofuran-4-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-1-yl)pyrimidine
CID 146648524

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine?
The IUPAC name of 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine (CID 134569520) is 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine is CC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2cc(Br)cc3c2oc2ccccc23)n1.
What is the InChIKey of 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine?
The InChIKey is BTLSJJHYXNATQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O/c1-18-9-5-6-12-21(18)26-17-25(19-10-3-2-4-11-19)31-29(32-26)24-16-20(30)15-23-22-13-7-8-14-27(22)33-28(23)24/h2-8,10-18H,9H2,1H3.
What are the key properties of 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine?
2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine has a molecular weight of 493.40 g/mol, XLogP of 8.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromodibenzofuran-4-yl)-4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidine is sourced from PubChem (CID 134569520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).