2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine

C41H55N3 — CID 142712915

IUPAC2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine
SMILESCCCCC1(CCCC)CC(c2cccc(C3=N[C@H](c4ccccc4)C(CCCC)(CCCC)C3)n2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C41H55N3/c1-5-9-26-40(27-10-6-2)30-36(43-38(40)32-20-15-13-16-21-32)34-24-19-25-35(42-34)37-31-41(28-11-7-3,29-12-8-4)39(44-37)33-22-17-14-18-23-33/h13-25,38-39H,5-12,26-31H2,1-4H3/t38-,39-/m1/s1
InChIKeyPZIZGYPNUNOUEA-LJEWAXOPSA-N
MW589.91 g/mol
LogP11.68
Rot. Bonds16

About 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine

2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine (PubChem CID 142712915) has the molecular formula C41H55N3 and a molecular weight of 589.91 g/mol. Its IUPAC name is 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine.

Molecular Properties

Compound Name2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine
PubChem CID142712915
Molecular FormulaC41H55N3
Molecular Weight589.91 g/mol
Exact Mass589.44
IUPAC Name2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine
SMILESCCCCC1(CCCC)CC(c2cccc(C3=N[C@H](c4ccccc4)C(CCCC)(CCCC)C3)n2)=N[C@@H]1c1ccccc1
InChIInChI=1S/C41H55N3/c1-5-9-26-40(27-10-6-2)30-36(43-38(40)32-20-15-13-16-21-32)34-24-19-25-35(42-34)37-31-41(28-11-7-3,29-12-8-4)39(44-37)33-22-17-14-18-23-33/h13-25,38-39H,5-12,26-31H2,1-4H3/t38-,39-/m1/s1
InChIKeyPZIZGYPNUNOUEA-LJEWAXOPSA-N
XLogP11.68
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.91
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2,6-bis(2-benzyl-3,4-dihydro-2H-pyrrol-5-yl)pyridine
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(4S)-4-phenyl-2-[6-[(4S)-4-phenyl-5,6-dihydro-4H-1,3-oxazin-2-yl]-2-pyridinyl]-5,6-dihydro-4H-1,3-oxazine
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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine?
The IUPAC name of 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine (CID 142712915) is 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine.
What is the SMILES notation for 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine?
The canonical SMILES for 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine is CCCCC1(CCCC)CC(c2cccc(C3=N[C@H](c4ccccc4)C(CCCC)(CCCC)C3)n2)=N[C@@H]1c1ccccc1.
What is the InChIKey of 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine?
The InChIKey is PZIZGYPNUNOUEA-LJEWAXOPSA-N. The full InChI is InChI=1S/C41H55N3/c1-5-9-26-40(27-10-6-2)30-36(43-38(40)32-20-15-13-16-21-32)34-24-19-25-35(42-34)37-31-41(28-11-7-3,29-12-8-4)39(44-37)33-22-17-14-18-23-33/h13-25,38-39H,5-12,26-31H2,1-4H3/t38-,39-/m1/s1.
What are the key properties of 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine?
2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine has a molecular weight of 589.91 g/mol, XLogP of 11.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(2S)-3,3-dibutyl-2-phenyl-2,4-dihydropyrrol-5-yl]pyridine is sourced from PubChem (CID 142712915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).