4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine

C37H39N3 — CID 140838867

IUPAC4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine
SMILESCc1cc(C)cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)cn3)cc2)c1
InChIInChI=1S/C37H39N3/c1-24-19-25(2)21-29(20-24)31-12-10-9-11-30(31)26-13-15-27(16-14-26)32-18-17-28(23-38-32)35-39-33(36(3,4)5)22-34(40-35)37(6,7)8/h9-23H,1-8H3
InChIKeyCQDGSPXSXNBOFJ-UHFFFAOYSA-N
MW525.74 g/mol
LogP9.75
Rot. Bonds4

About 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine

4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine (PubChem CID 140838867) has the molecular formula C37H39N3 and a molecular weight of 525.74 g/mol. Its IUPAC name is 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine
PubChem CID140838867
Molecular FormulaC37H39N3
Molecular Weight525.74 g/mol
Exact Mass525.31
IUPAC Name4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine
SMILESCc1cc(C)cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)cn3)cc2)c1
InChIInChI=1S/C37H39N3/c1-24-19-25(2)21-29(20-24)31-12-10-9-11-30(31)26-13-15-27(16-14-26)32-18-17-28(23-38-32)35-39-33(36(3,4)5)22-34(40-35)37(6,7)8/h9-23H,1-8H3
InChIKeyCQDGSPXSXNBOFJ-UHFFFAOYSA-N
XLogP9.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-bis(4-tert-butylphenyl)-6-[6-[3-(3,5-dimethylphenyl)-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-1,3,5-triazine
CID 140838472
2-[6-[4-[2-[3,5-bis[2-[4-[5-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-dimethyl-1,3,5-triazine
CID 134191435
2-benzyl-4-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-6-phenyl-1,3,5-triazine
CID 140838537
2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-phenylphenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 140838721
2-[6-[4-[2-[3,5-bis[2-[4-[5-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-3-pyridinyl]-4,6-di(propan-2-yl)-1,3,5-triazine
CID 122487809
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4,6-dimethylpyrimidine
CID 140838837
2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]-3-(3-phenylphenyl)phenyl]-3-pyridinyl]-4,6-diphenylpyrimidine
CID 140839015
CID 161384544
CID 161384544
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 140838956
2-(4-methoxyphenyl)-5-[2-[3-[2-[6-(4-methoxyphenyl)-3-pyridinyl]phenyl]-5-[2-[6-(4-methylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine
CID 134179071
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]-3-pyridinyl]-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;iridium
CID 140838863
2-[6-[3-bromo-4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 140838695

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine?
The IUPAC name of 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine (CID 140838867) is 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine?
The canonical SMILES for 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine is Cc1cc(C)cc(-c2ccccc2-c2ccc(-c3ccc(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)cn3)cc2)c1.
What is the InChIKey of 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine?
The InChIKey is CQDGSPXSXNBOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3/c1-24-19-25(2)21-29(20-24)31-12-10-9-11-30(31)26-13-15-27(16-14-26)32-18-17-28(23-38-32)35-39-33(36(3,4)5)22-34(40-35)37(6,7)8/h9-23H,1-8H3.
What are the key properties of 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine?
4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine has a molecular weight of 525.74 g/mol, XLogP of 9.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-2-[6-[4-[2-(3,5-dimethylphenyl)phenyl]phenyl]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 140838867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).