2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine

C43H61N5O2 — CID 126578323

IUPAC2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)nn3C3CCCCO3)nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H61N5O2/c1-40(2,3)30-21-28(22-31(25-30)41(4,5)6)29-23-32(34-26-36(42(7,8)9)45-47(34)38-17-13-15-19-49-38)44-33(24-29)35-27-37(43(10,11)12)46-48(35)39-18-14-16-20-50-39/h21-27,38-39H,13-20H2,1-12H3
InChIKeyZOGAZSZTENALPQ-UHFFFAOYSA-N
MW679.99 g/mol
LogP11.06
Rot. Bonds5

About 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine

2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine (PubChem CID 126578323) has the molecular formula C43H61N5O2 and a molecular weight of 679.99 g/mol. Its IUPAC name is 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine.

Molecular Properties

Compound Name2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine
PubChem CID126578323
Molecular FormulaC43H61N5O2
Molecular Weight679.99 g/mol
Exact Mass679.48
IUPAC Name2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine
SMILESCC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)nn3C3CCCCO3)nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C43H61N5O2/c1-40(2,3)30-21-28(22-31(25-30)41(4,5)6)29-23-32(34-26-36(42(7,8)9)45-47(34)38-17-13-15-19-49-38)44-33(24-29)35-27-37(43(10,11)12)46-48(35)39-18-14-16-20-50-39/h21-27,38-39H,13-20H2,1-12H3
InChIKeyZOGAZSZTENALPQ-UHFFFAOYSA-N
XLogP11.06
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.99
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine?
The IUPAC name of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine (CID 126578323) is 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine.
What is the SMILES notation for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine?
The canonical SMILES for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)nn3C3CCCCO3)nc(-c3cc(C(C)(C)C)nn3C3CCCCO3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine?
The InChIKey is ZOGAZSZTENALPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N5O2/c1-40(2,3)30-21-28(22-31(25-30)41(4,5)6)29-23-32(34-26-36(42(7,8)9)45-47(34)38-17-13-15-19-49-38)44-33(24-29)35-27-37(43(10,11)12)46-48(35)39-18-14-16-20-50-39/h21-27,38-39H,13-20H2,1-12H3.
What are the key properties of 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine?
2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine has a molecular weight of 679.99 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-4-(3,5-ditert-butylphenyl)pyridine is sourced from PubChem (CID 126578323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).