4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine

C49H44N2 — CID 169048532

IUPAC4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine
SMILES[2H]C([2H])(c1ccc(-c2ccccc2)nc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C49H44N2/c1-35-29-37(22-21-36-23-28-48(50-33-36)41-15-7-3-8-16-41)31-43(30-35)44-19-11-12-20-45(44)47-34-51-49(42-17-9-4-10-18-42)32-46(47)40-26-24-39(25-27-40)38-13-5-2-6-14-38/h3-4,7-12,15-20,23-34,38H,2,5-6,13-14,21-22H2,1H3/i21D2,22D2
InChIKeyPBVVFEXXFGXLBQ-KFESLDSXSA-N
MW664.93 g/mol
LogP12.95
Rot. Bonds9

About 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine

4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine (PubChem CID 169048532) has the molecular formula C49H44N2 and a molecular weight of 664.93 g/mol. Its IUPAC name is 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

Compound Name4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine
PubChem CID169048532
Molecular FormulaC49H44N2
Molecular Weight664.93 g/mol
Exact Mass664.38
IUPAC Name4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine
SMILES[2H]C([2H])(c1ccc(-c2ccccc2)nc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc(C3CCCCC3)cc2)c1
InChIInChI=1S/C49H44N2/c1-35-29-37(22-21-36-23-28-48(50-33-36)41-15-7-3-8-16-41)31-43(30-35)44-19-11-12-20-45(44)47-34-51-49(42-17-9-4-10-18-42)32-46(47)40-26-24-39(25-27-40)38-13-5-2-6-14-38/h3-4,7-12,15-20,23-34,38H,2,5-6,13-14,21-22H2,1H3/i21D2,22D2
InChIKeyPBVVFEXXFGXLBQ-KFESLDSXSA-N
XLogP12.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine?
The IUPAC name of 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine (CID 169048532) is 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine.
What is the SMILES notation for 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine?
The canonical SMILES for 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine is [2H]C([2H])(c1ccc(-c2ccccc2)nc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2-c2ccc(C3CCCCC3)cc2)c1.
What is the InChIKey of 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine?
The InChIKey is PBVVFEXXFGXLBQ-KFESLDSXSA-N. The full InChI is InChI=1S/C49H44N2/c1-35-29-37(22-21-36-23-28-48(50-33-36)41-15-7-3-8-16-41)31-43(30-35)44-19-11-12-20-45(44)47-34-51-49(42-17-9-4-10-18-42)32-46(47)40-26-24-39(25-27-40)38-13-5-2-6-14-38/h3-4,7-12,15-20,23-34,38H,2,5-6,13-14,21-22H2,1H3/i21D2,22D2.
What are the key properties of 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine?
4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine has a molecular weight of 664.93 g/mol, XLogP of 12.95, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclohexylphenyl)-5-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 169048532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).