Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine

C₅₂H₇₁NO₄ — CID 139054360

About Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine

Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine (PubChem CID 139054360) has the molecular formula C₅₂H₇₁NO₄ and a molecular weight of 774.14 g/mol. Its IUPAC name is bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine.

Molecular Properties

• Compound Name: Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine
• PubChem CID: 139054360
• Molecular Formula: C₅₂H₇₁NO₄
• Molecular Weight: 774.14 g/mol
• Exact Mass: 773.54
• IUPAC Name: bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine
• SMILES: C[C@H](O)C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.C[C@H](O)C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cc1cccnc1
• InChI: InChI=1S/2C23H32O2.C6H7N/c2*1-16(24)23(25,19-12-8-17(9-13-19)21(2,3)4)20-14-10-18(11-15-20)22(5,6)7;1-6-3-2-4-7-5-6/h2*8-16,24-25H,1-7H3;2-5H,1H3/t2*16-;/m00./s1
• InChIKey: FVHXTUPDWODFAA-WUBQCMAVSA-N
• XLogP: 11.19
• TPSA: 93.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.14
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine?

The IUPAC name of Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine (CID 139054360) is bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine.

What is the SMILES notation for Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine?

The canonical SMILES for Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine is C[C@H](O)C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.C[C@H](O)C(O)(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.Cc1cccnc1.

What is the InChIKey of Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine?

The InChIKey is FVHXTUPDWODFAA-WUBQCMAVSA-N. The full InChI is InChI=1S/2C23H32O2.C6H7N/c2*1-16(24)23(25,19-12-8-17(9-13-19)21(2,3)4)20-14-10-18(11-15-20)22(5,6)7;1-6-3-2-4-7-5-6/h2*8-16,24-25H,1-7H3;2-5H,1H3/t2*16-;/m00./s1.

What are the key properties of Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine?

Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine has a molecular weight of 774.14 g/mol, XLogP of 11.19, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Bis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine is sourced from PubChem (CID 139054360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139054360 — identifiers, structure, computed properties (public domain)

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