bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol

C44H50N2O4 — CID 139051351

IUPACbis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol
SMILESCC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CO.CO
InChIInChI=1S/2C21H21NO.2CH4O/c2*1-2-20(17-9-5-3-6-10-17)21(23,18-11-7-4-8-12-18)19-13-15-22-16-14-19;2*1-2/h2*3-16,20,23H,2H2,1H3;2*2H,1H3/t2*20-,21-;;/m11../s1
InChIKeyIUJQSULKZGHEGX-GVVBCNCXSA-N
MW670.89 g/mol
LogP8.24
Rot. Bonds10

About bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol

bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol (PubChem CID 139051351) has the molecular formula C44H50N2O4 and a molecular weight of 670.89 g/mol. Its IUPAC name is bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol.

Molecular Properties

Compound Namebis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol
PubChem CID139051351
Molecular FormulaC44H50N2O4
Molecular Weight670.89 g/mol
Exact Mass670.38
IUPAC Namebis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol
SMILESCC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CO.CO
InChIInChI=1S/2C21H21NO.2CH4O/c2*1-2-20(17-9-5-3-6-10-17)21(23,18-11-7-4-8-12-18)19-13-15-22-16-14-19;2*1-2/h2*3-16,20,23H,2H2,1H3;2*2H,1H3/t2*20-,21-;;/m11../s1
InChIKeyIUJQSULKZGHEGX-GVVBCNCXSA-N
XLogP8.24
TPSA106.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.89
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol?
The IUPAC name of bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol (CID 139051351) is bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol.
What is the SMILES notation for bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol?
The canonical SMILES for bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol is CC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CC[C@H](c1ccccc1)[C@@](O)(c1ccccc1)c1ccncc1.CO.CO.
What is the InChIKey of bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol?
The InChIKey is IUJQSULKZGHEGX-GVVBCNCXSA-N. The full InChI is InChI=1S/2C21H21NO.2CH4O/c2*1-2-20(17-9-5-3-6-10-17)21(23,18-11-7-4-8-12-18)19-13-15-22-16-14-19;2*1-2/h2*3-16,20,23H,2H2,1H3;2*2H,1H3/t2*20-,21-;;/m11../s1.
What are the key properties of bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol?
bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol has a molecular weight of 670.89 g/mol, XLogP of 8.24, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((1R,2R)-1,2-diphenyl-1-pyridin-4-ylbutan-1-ol);methanol is sourced from PubChem (CID 139051351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).