4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine

C55H56N2 — CID 169048564

IUPAC4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(C)cc(C([2H])([2H])C([2H])([2H])c4ccc(-c5ccccn5)cc4)c3)cc2)cc1-c1ccc(C2(CC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C55H56N2/c1-39-33-42(17-16-41-18-20-45(21-19-41)52-15-9-12-32-56-52)35-47(34-39)50-14-8-7-13-49(50)43-22-24-46(25-23-43)53-36-51(40(2)37-57-53)44-26-28-48(29-27-44)55(38-54(3,4)5)30-10-6-11-31-55/h7-9,12-15,18-29,32-37H,6,10-11,16-17,30-31,38H2,1-5H3/i2D3,16D2,17D2
InChIKeyOSEGHWJVADNDPZ-SVPQJTQQSA-N
MW752.11 g/mol
LogP14.85
Rot. Bonds11

About 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine

4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine (PubChem CID 169048564) has the molecular formula C55H56N2 and a molecular weight of 752.11 g/mol. Its IUPAC name is 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine
PubChem CID169048564
Molecular FormulaC55H56N2
Molecular Weight752.11 g/mol
Exact Mass751.49
IUPAC Name4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(C)cc(C([2H])([2H])C([2H])([2H])c4ccc(-c5ccccn5)cc4)c3)cc2)cc1-c1ccc(C2(CC(C)(C)C)CCCCC2)cc1
InChIInChI=1S/C55H56N2/c1-39-33-42(17-16-41-18-20-45(21-19-41)52-15-9-12-32-56-52)35-47(34-39)50-14-8-7-13-49(50)43-22-24-46(25-23-43)53-36-51(40(2)37-57-53)44-26-28-48(29-27-44)55(38-54(3,4)5)30-10-6-11-31-55/h7-9,12-15,18-29,32-37H,6,10-11,16-17,30-31,38H2,1-5H3/i2D3,16D2,17D2
InChIKeyOSEGHWJVADNDPZ-SVPQJTQQSA-N
XLogP14.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.11
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium
CID 169048563
2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)pyridine
CID 169048450
4-(1,1,2,2,3,3-hexamethylinden-5-yl)-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]pyridine
CID 169048458
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
2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-4-[4-(1,4,4-trimethylcyclohexyl)phenyl]pyridine
CID 169048659
5-(1,1-dideuterio-2,2-dimethylpropyl)-4-[4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-[4-[5-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048649
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]-5-phenyl-4-(trideuteriomethyl)pyridine
CID 140838393
2-[4-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]phenyl]-4-(4-cyclohexylphenyl)-5-(trideuteriomethyl)pyridine
CID 171404969
2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)phenyl]ethyl]-5-methylphenyl]phenyl]phenyl]-4-(4-cyclohexylphenyl)-5-methylpyridine
CID 169048591
2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)benzene-5-id-1-yl]ethyl]-5-methylphenyl]phenyl]benzene-6-id-1-yl]-4-(4-cyclopentylphenyl)-5-(trideuteriomethyl)pyridine;iridium
CID 169048467
4-[2,6-dimethyl-4-(1-methylcyclohexyl)phenyl]-2-[4-[2-[3-methyl-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium
CID 169048518
4-[4-[2-[2-[3,5-bis[2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-5-[4-(2,6-dimethylphenyl)-5-(trideuteriomethyl)-2-pyridinyl]phenyl]phenyl]benzonitrile
CID 169297564

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine (CID 169048564) is 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cnc(-c2ccc(-c3ccccc3-c3cc(C)cc(C([2H])([2H])C([2H])([2H])c4ccc(-c5ccccn5)cc4)c3)cc2)cc1-c1ccc(C2(CC(C)(C)C)CCCCC2)cc1.
What is the InChIKey of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine?
The InChIKey is OSEGHWJVADNDPZ-SVPQJTQQSA-N. The full InChI is InChI=1S/C55H56N2/c1-39-33-42(17-16-41-18-20-45(21-19-41)52-15-9-12-32-56-52)35-47(34-39)50-14-8-7-13-49(50)43-22-24-46(25-23-43)53-36-51(40(2)37-57-53)44-26-28-48(29-27-44)55(38-54(3,4)5)30-10-6-11-31-55/h7-9,12-15,18-29,32-37H,6,10-11,16-17,30-31,38H2,1-5H3/i2D3,16D2,17D2.
What are the key properties of 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine?
4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine has a molecular weight of 752.11 g/mol, XLogP of 14.85, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(2,2-dimethylpropyl)cyclohexyl]phenyl]-2-[4-[2-[3-methyl-5-[1,1,2,2-tetradeuterio-2-(4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]phenyl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169048564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).