[3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol

C54H49N3O2 — CID 59538386

About [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol

[3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol (PubChem CID 59538386) has the molecular formula C54H49N3O2 and a molecular weight of 772.01 g/mol. Its IUPAC name is [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol
• PubChem CID: 59538386
• Molecular Formula: C54H49N3O2
• Molecular Weight: 772.01 g/mol
• Exact Mass: 771.38
• IUPAC Name: [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol
• SMILES: CCC(CC(CC)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1)c1ccc(COc2cccnc2CO)cc1
• InChI: InChI=1S/C54H49N3O2/c1-3-39(41-22-20-38(21-23-41)37-59-54-19-10-26-57-53(54)36-58)27-40(4-2)42-11-5-14-45(28-42)50-31-51(46-15-6-12-43(29-46)48-17-8-24-55-34-48)33-52(32-50)47-16-7-13-44(30-47)49-18-9-25-56-35-49/h5-26,28-35,39-40,58H,3-4,27,36-37H2,1-2H3
• InChIKey: DJCYMVSVXXRTNU-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 68.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.01
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol?

The IUPAC name of [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol (CID 59538386) is [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol.

What is the SMILES notation for [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol?

The canonical SMILES for [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol is CCC(CC(CC)c1cccc(-c2cc(-c3cccc(-c4cccnc4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)c1)c1ccc(COc2cccnc2CO)cc1.

What is the InChIKey of [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol?

The InChIKey is DJCYMVSVXXRTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49N3O2/c1-3-39(41-22-20-38(21-23-41)37-59-54-19-10-26-57-53(54)36-58)27-40(4-2)42-11-5-14-45(28-42)50-31-51(46-15-6-12-43(29-46)48-17-8-24-55-34-48)33-52(32-50)47-16-7-13-44(30-47)49-18-9-25-56-35-49/h5-26,28-35,39-40,58H,3-4,27,36-37H2,1-2H3.

What are the key properties of [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol?

[3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol has a molecular weight of 772.01 g/mol, XLogP of 13.36, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-[5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]heptan-3-yl]phenyl]methoxy]-2-pyridinyl]methanol is sourced from PubChem (CID 59538386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).