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

C47H40N2 — CID 169048450

IUPAC2-[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
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)cc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)CCCC5)ccn3)cc2)c1
InChIInChI=1S/C47H40N2/c1-33-28-35(14-13-34-15-17-38(18-16-34)46-12-6-7-26-48-46)30-43(29-33)45-11-5-4-10-44(45)37-20-22-39(23-21-37)47-32-42(25-27-49-47)41-24-19-36-8-2-3-9-40(36)31-41/h4-7,10-12,15-32H,2-3,8-9,13-14H2,1H3/i13D2,14D2
InChIKeyYLFHBDKCGMBPLV-RYIWKTDQSA-N
MW636.88 g/mol
LogP11.78
Rot. Bonds8

About 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

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 (PubChem CID 169048450) has the molecular formula C47H40N2 and a molecular weight of 636.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID169048450
Molecular FormulaC47H40N2
Molecular Weight636.88 g/mol
Exact Mass636.34
IUPAC Name2-[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
SMILES[2H]C([2H])(c1ccc(-c2ccccn2)cc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)CCCC5)ccn3)cc2)c1
InChIInChI=1S/C47H40N2/c1-33-28-35(14-13-34-15-17-38(18-16-34)46-12-6-7-26-48-46)30-43(29-33)45-11-5-4-10-44(45)37-20-22-39(23-21-37)47-32-42(25-27-49-47)41-24-19-36-8-2-3-9-40(36)31-41/h4-7,10-12,15-32H,2-3,8-9,13-14H2,1H3/i13D2,14D2
InChIKeyYLFHBDKCGMBPLV-RYIWKTDQSA-N
XLogP11.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 511.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(c1ccc(-c2ccccn2)cc1)C([2H])([2H])c1cc(C)cc(-c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)CCCC5)ccn3)cc2)c1.
What is the InChIKey of 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?
The InChIKey is YLFHBDKCGMBPLV-RYIWKTDQSA-N. The full InChI is InChI=1S/C47H40N2/c1-33-28-35(14-13-34-15-17-38(18-16-34)46-12-6-7-26-48-46)30-43(29-33)45-11-5-4-10-44(45)37-20-22-39(23-21-37)47-32-42(25-27-49-47)41-24-19-36-8-2-3-9-40(36)31-41/h4-7,10-12,15-32H,2-3,8-9,13-14H2,1H3/i13D2,14D2.
What are the key properties of 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?
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 has a molecular weight of 636.88 g/mol, XLogP of 11.78, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169048450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).