[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

C44H24ClF8N2OP — CID 11158662

IUPAC[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2cc(Cl)ccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@H](c2cc(F)cc(F)c2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C44H24ClF8N2OP/c45-28-7-8-40(57(37-19-33(50)17-34(51)20-37)38-21-35(52)18-36(53)22-38)39(14-28)43-54-41(26-10-29(46)15-30(47)11-26)42(27-12-31(48)16-32(49)13-27)55(43)44(56)25-6-5-23-3-1-2-4-24(23)9-25/h1-22,41-42H/t41-,42-/m1/s1
InChIKeyKSIDMHLYMSXTCI-NCRNUEESSA-N
MW815.10 g/mol
LogP10.75
Rot. Bonds7

About [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (PubChem CID 11158662) has the molecular formula C44H24ClF8N2OP and a molecular weight of 815.10 g/mol. Its IUPAC name is [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
PubChem CID11158662
Molecular FormulaC44H24ClF8N2OP
Molecular Weight815.10 g/mol
Exact Mass814.12
IUPAC Name[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2cc(Cl)ccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@H](c2cc(F)cc(F)c2)[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C44H24ClF8N2OP/c45-28-7-8-40(57(37-19-33(50)17-34(51)20-37)38-21-35(52)18-36(53)22-38)39(14-28)43-54-41(26-10-29(46)15-30(47)11-26)42(27-12-31(48)16-32(49)13-27)55(43)44(56)25-6-5-23-3-1-2-4-24(23)9-25/h1-22,41-42H/t41-,42-/m1/s1
InChIKeyKSIDMHLYMSXTCI-NCRNUEESSA-N
XLogP10.75
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.10
LogP ≤ 510.75
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 [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (CID 11158662) is [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1C(c2cc(Cl)ccc2P(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)=N[C@H](c2cc(F)cc(F)c2)[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is KSIDMHLYMSXTCI-NCRNUEESSA-N. The full InChI is InChI=1S/C44H24ClF8N2OP/c45-28-7-8-40(57(37-19-33(50)17-34(51)20-37)38-21-35(52)18-36(53)22-38)39(14-28)43-54-41(26-10-29(46)15-30(47)11-26)42(27-12-31(48)16-32(49)13-27)55(43)44(56)25-6-5-23-3-1-2-4-24(23)9-25/h1-22,41-42H/t41-,42-/m1/s1.
What are the key properties of [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
[(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 815.10 g/mol, XLogP of 10.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-[2-bis(3,5-difluorophenyl)phosphanyl-5-chlorophenyl]-4,5-bis(3,5-difluorophenyl)-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 11158662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).