(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine

C38H38N4 — CID 165416342

IUPAC(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine
SMILESc1ccc([C@@H]2NCN(Cc3cccc(CN4CN[C@@H](c5ccccc5)[C@@H]4c4ccccc4)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C38H38N4/c1-5-16-31(17-6-1)35-37(33-20-9-3-10-21-33)41(27-39-35)25-29-14-13-15-30(24-29)26-42-28-40-36(32-18-7-2-8-19-32)38(42)34-22-11-4-12-23-34/h1-24,35-40H,25-28H2/t35-,36-,37-,38-/m0/s1
InChIKeyYFKXLDQMUIIFHR-ZQWQDMLBSA-N
MW550.75 g/mol
LogP7.38
Rot. Bonds8

About (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine

(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine (PubChem CID 165416342) has the molecular formula C38H38N4 and a molecular weight of 550.75 g/mol. Its IUPAC name is (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine.

Molecular Properties

Compound Name(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine
PubChem CID165416342
Molecular FormulaC38H38N4
Molecular Weight550.75 g/mol
Exact Mass550.31
IUPAC Name(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine
SMILESc1ccc([C@@H]2NCN(Cc3cccc(CN4CN[C@@H](c5ccccc5)[C@@H]4c4ccccc4)c3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C38H38N4/c1-5-16-31(17-6-1)35-37(33-20-9-3-10-21-33)41(27-39-35)25-29-14-13-15-30(24-29)26-42-28-40-36(32-18-7-2-8-19-32)38(42)34-22-11-4-12-23-34/h1-24,35-40H,25-28H2/t35-,36-,37-,38-/m0/s1
InChIKeyYFKXLDQMUIIFHR-ZQWQDMLBSA-N
XLogP7.38
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine?
The IUPAC name of (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine (CID 165416342) is (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine.
What is the SMILES notation for (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine?
The canonical SMILES for (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine is c1ccc([C@@H]2NCN(Cc3cccc(CN4CN[C@@H](c5ccccc5)[C@@H]4c4ccccc4)c3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine?
The InChIKey is YFKXLDQMUIIFHR-ZQWQDMLBSA-N. The full InChI is InChI=1S/C38H38N4/c1-5-16-31(17-6-1)35-37(33-20-9-3-10-21-33)41(27-39-35)25-29-14-13-15-30(24-29)26-42-28-40-36(32-18-7-2-8-19-32)38(42)34-22-11-4-12-23-34/h1-24,35-40H,25-28H2/t35-,36-,37-,38-/m0/s1.
What are the key properties of (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine?
(4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine has a molecular weight of 550.75 g/mol, XLogP of 7.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-1-[[3-[[(4S,5S)-4,5-diphenylimidazolidin-1-yl]methyl]phenyl]methyl]-4,5-diphenylimidazolidine is sourced from PubChem (CID 165416342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).