1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one

C39H37NO2 — CID 102163190

IUPAC1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cc(C(=O)CCc2ccccc2)c(CCc2ccccc2)nc1CCc1ccccc1
InChIInChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2
InChIKeyCBTOVLLQCAVBSN-UHFFFAOYSA-N
MW551.73 g/mol
LogP8.28
Rot. Bonds14

About 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one

1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one (PubChem CID 102163190) has the molecular formula C39H37NO2 and a molecular weight of 551.73 g/mol. Its IUPAC name is 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one
PubChem CID102163190
Molecular FormulaC39H37NO2
Molecular Weight551.73 g/mol
Exact Mass551.28
IUPAC Name1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1cc(C(=O)CCc2ccccc2)c(CCc2ccccc2)nc1CCc1ccccc1
InChIInChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2
InChIKeyCBTOVLLQCAVBSN-UHFFFAOYSA-N
XLogP8.28
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one (CID 102163190) is 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1cc(C(=O)CCc2ccccc2)c(CCc2ccccc2)nc1CCc1ccccc1.
What is the InChIKey of 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one?
The InChIKey is CBTOVLLQCAVBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37NO2/c41-38(27-23-32-17-9-3-10-18-32)34-29-35(39(42)28-24-33-19-11-4-12-20-33)37(26-22-31-15-7-2-8-16-31)40-36(34)25-21-30-13-5-1-6-14-30/h1-20,29H,21-28H2.
What are the key properties of 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one?
1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one has a molecular weight of 551.73 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(2-phenylethyl)-5-(3-phenylpropanoyl)-3-pyridinyl]-3-phenylpropan-1-one is sourced from PubChem (CID 102163190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).