2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine

C44H51N3 — CID 140826425

IUPAC2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C44H51N3/c1-40(2,3)32-19-13-28(14-20-32)37-26-38(47-39(46-37)29-15-21-33(22-16-29)41(4,5)6)31-18-24-36(45-27-31)30-17-23-34-35(25-30)43(9,10)44(11,12)42(34,7)8/h13-27H,1-12H3
InChIKeyFXEMZWGKBYFSNE-UHFFFAOYSA-N
MW621.91 g/mol
LogP11.73
Rot. Bonds4

About 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine

2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine (PubChem CID 140826425) has the molecular formula C44H51N3 and a molecular weight of 621.91 g/mol. Its IUPAC name is 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
PubChem CID140826425
Molecular FormulaC44H51N3
Molecular Weight621.91 g/mol
Exact Mass621.41
IUPAC Name2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1
InChIInChI=1S/C44H51N3/c1-40(2,3)32-19-13-28(14-20-32)37-26-38(47-39(46-37)29-15-21-33(22-16-29)41(4,5)6)31-18-24-36(45-27-31)30-17-23-34-35(25-30)43(9,10)44(11,12)42(34,7)8/h13-27H,1-12H3
InChIKeyFXEMZWGKBYFSNE-UHFFFAOYSA-N
XLogP11.73
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.91
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[4-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]phenyl]-1,3,5-triazine
CID 140826343
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4,6-dimethylpyrimidine
CID 118857218
2-tert-butyl-5-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine
CID 140826470
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine-4,6-dicarbonitrile
CID 118857250
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-4-(2-methylphenyl)-6-phenyl-1,3,5-triazine
CID 118857536
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazine;2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)pyridine;iridium
CID 140826575
2-(4-tert-butylphenyl)-4-[4-(2-methylbutan-2-yl)phenyl]-6-[6-(1,1,3,3-tetramethyl-2H-inden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 138461260
2,4-bis(4-tert-butylphenyl)-6-[4-[4-(5-phenyl-2-pyridinyl)phenyl]phenyl]-1,3,5-triazine
CID 67334150
2-(4-tert-butylphenyl)-4,6-bis(4-methylphenyl)pyrimidine
CID 58261754
2-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-6-isocyanopyrimidine-4-carbonitrile
CID 140826510
2,4-bis(1-adamantyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]-1,3,5-triazine
CID 130376256
CID 158917126
CID 158917126

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine?
The IUPAC name of 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine (CID 140826425) is 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine is CC(C)(C)c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)C(C)(C)C(C)(C)C5(C)C)nc3)nc(-c3ccc(C(C)(C)C)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine?
The InChIKey is FXEMZWGKBYFSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N3/c1-40(2,3)32-19-13-28(14-20-32)37-26-38(47-39(46-37)29-15-21-33(22-16-29)41(4,5)6)31-18-24-36(45-27-31)30-17-23-34-35(25-30)43(9,10)44(11,12)42(34,7)8/h13-27H,1-12H3.
What are the key properties of 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine?
2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine has a molecular weight of 621.91 g/mol, XLogP of 11.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-tert-butylphenyl)-6-[6-(1,1,2,2,3,3-hexamethylinden-5-yl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 140826425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).