[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

C44H29F4N2OP — CID 135085143

IUPAC[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C44H29F4N2OP/c45-33-22-34(46)25-37(24-33)52(38-26-35(47)23-36(48)27-38)40-18-10-9-17-39(40)43-49-41(29-12-3-1-4-13-29)42(30-14-5-2-6-15-30)50(43)44(51)32-20-19-28-11-7-8-16-31(28)21-32/h1-27,41-42H/t41-,42-/m0/s1
InChIKeyHEEYTTOSSASMOS-COCZKOEFSA-N
MW708.70 g/mol
LogP9.54
Rot. Bonds7

About [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (PubChem CID 135085143) has the molecular formula C44H29F4N2OP and a molecular weight of 708.70 g/mol. Its IUPAC name is [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
PubChem CID135085143
Molecular FormulaC44H29F4N2OP
Molecular Weight708.70 g/mol
Exact Mass708.20
IUPAC Name[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C44H29F4N2OP/c45-33-22-34(46)25-37(24-33)52(38-26-35(47)23-36(48)27-38)40-18-10-9-17-39(40)43-49-41(29-12-3-1-4-13-29)42(30-14-5-2-6-15-30)50(43)44(51)32-20-19-28-11-7-8-16-31(28)21-32/h1-27,41-42H/t41-,42-/m0/s1
InChIKeyHEEYTTOSSASMOS-COCZKOEFSA-N
XLogP9.54
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.70
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (CID 135085143) is [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@@H](c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is HEEYTTOSSASMOS-COCZKOEFSA-N. The full InChI is InChI=1S/C44H29F4N2OP/c45-33-22-34(46)25-37(24-33)52(38-26-35(47)23-36(48)27-38)40-18-10-9-17-39(40)43-49-41(29-12-3-1-4-13-29)42(30-14-5-2-6-15-30)50(43)44(51)32-20-19-28-11-7-8-16-31(28)21-32/h1-27,41-42H/t41-,42-/m0/s1.
What are the key properties of [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
[(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 708.70 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-2-[2-bis(3,5-difluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 135085143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).