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

C52H71NO4 — CID 139054360

IUPACbis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine
SMILESC[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
InChIInChI=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
InChIKeyFVHXTUPDWODFAA-WUBQCMAVSA-N
MW774.14 g/mol
LogP11.19
Rot. Bonds6

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 Namebis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine
PubChem CID139054360
Molecular FormulaC52H71NO4
Molecular Weight774.14 g/mol
Exact Mass773.54
IUPAC Namebis((2S)-1,1-bis(4-tert-butylphenyl)propane-1,2-diol);3-methylpyridine
SMILESC[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
InChIInChI=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
InChIKeyFVHXTUPDWODFAA-WUBQCMAVSA-N
XLogP11.19
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.14
LogP ≤ 511.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).