2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine

C49H44N2O — CID 167382095

IUPAC2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine
SMILESCc1c(-c2ccc(C(C)(C)C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C49H44N2O/c1-31-41(32-17-22-37(23-18-32)48(2,3)4)27-36(28-42(31)33-19-24-38(25-20-33)49(5,6)7)47-50-43(34-13-9-8-10-14-34)30-44(51-47)35-21-26-40-39-15-11-12-16-45(39)52-46(40)29-35/h8-30H,1-7H3
InChIKeyGZJFIWNPIYHGKI-UHFFFAOYSA-N
MW676.90 g/mol
LogP13.61
Rot. Bonds5

About 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine

2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine (PubChem CID 167382095) has the molecular formula C49H44N2O and a molecular weight of 676.90 g/mol. Its IUPAC name is 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine
PubChem CID167382095
Molecular FormulaC49H44N2O
Molecular Weight676.90 g/mol
Exact Mass676.35
IUPAC Name2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine
SMILESCc1c(-c2ccc(C(C)(C)C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C49H44N2O/c1-31-41(32-17-22-37(23-18-32)48(2,3)4)27-36(28-42(31)33-19-24-38(25-20-33)49(5,6)7)47-50-43(34-13-9-8-10-14-34)30-44(51-47)35-21-26-40-39-15-11-12-16-45(39)52-46(40)29-35/h8-30H,1-7H3
InChIKeyGZJFIWNPIYHGKI-UHFFFAOYSA-N
XLogP13.61
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-6-dibenzofuran-3-yl-2-phenylpyrimidine
CID 167382084
3,6-ditert-butyl-9-[4-[4,6-di(dibenzofuran-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazole
CID 146281036
4-dibenzofuran-3-yl-2-methyl-6-(4-phenylphenyl)pyrimidine
CID 149371859
4-dibenzofuran-3-yl-6-[4-(3,5-diphenylphenyl)phenyl]-2-phenylpyrimidine
CID 138659621
2-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-4,6-diphenylpyrimidine
CID 164799736
4-(3-dibenzofuran-3-yl-5-phenylphenyl)-2-(3,5-diphenylphenyl)-6-phenylpyrimidine
CID 171583122
2-[3-[3-[2-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 154613600
4-dibenzofuran-3-yl-6-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-2-phenylpyrimidine
CID 121460851
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)-2,6-diphenylpyrimidine
CID 138651146
2-dibenzofuran-3-yl-4-(4-dibenzofuran-4-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465665
2,4-di(dibenzofuran-2-yl)-6-dibenzofuran-3-ylpyrimidine
CID 138736794
2-[3-(4-dibenzofuran-2-ylphenyl)-4-methylphenyl]-4,6-diphenylpyrimidine
CID 174327712

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine?
The IUPAC name of 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine (CID 167382095) is 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine?
The canonical SMILES for 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine is Cc1c(-c2ccc(C(C)(C)C)cc2)cc(-c2nc(-c3ccccc3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine?
The InChIKey is GZJFIWNPIYHGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2O/c1-31-41(32-17-22-37(23-18-32)48(2,3)4)27-36(28-42(31)33-19-24-38(25-20-33)49(5,6)7)47-50-43(34-13-9-8-10-14-34)30-44(51-47)35-21-26-40-39-15-11-12-16-45(39)52-46(40)29-35/h8-30H,1-7H3.
What are the key properties of 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine?
2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine has a molecular weight of 676.90 g/mol, XLogP of 13.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-tert-butylphenyl)-4-methylphenyl]-4-dibenzofuran-3-yl-6-phenylpyrimidine is sourced from PubChem (CID 167382095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).