[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

C44H31F2N2OP — CID 177430540

IUPAC[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2ccc(F)cc2)c2ccc(F)cc2)=N[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C44H31F2N2OP/c45-35-21-25-37(26-22-35)50(38-27-23-36(46)24-28-38)40-18-10-9-17-39(40)43-47-41(31-12-3-1-4-13-31)42(32-14-5-2-6-15-32)48(43)44(49)34-20-19-30-11-7-8-16-33(30)29-34/h1-29,41-42H/t41-,42-/m1/s1
InChIKeySMSCOISKFQKUTA-NCRNUEESSA-N
MW672.72 g/mol
LogP9.26
Rot. Bonds7

About [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone

[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (PubChem CID 177430540) has the molecular formula C44H31F2N2OP and a molecular weight of 672.72 g/mol. Its IUPAC name is [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
PubChem CID177430540
Molecular FormulaC44H31F2N2OP
Molecular Weight672.72 g/mol
Exact Mass672.21
IUPAC Name[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2ccc(F)cc2)c2ccc(F)cc2)=N[C@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C44H31F2N2OP/c45-35-21-25-37(26-22-35)50(38-27-23-36(46)24-28-38)40-18-10-9-17-39(40)43-47-41(31-12-3-1-4-13-31)42(32-14-5-2-6-15-32)48(43)44(49)34-20-19-30-11-7-8-16-33(30)29-34/h1-29,41-42H/t41-,42-/m1/s1
InChIKeySMSCOISKFQKUTA-NCRNUEESSA-N
XLogP9.26
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.72
LogP ≤ 59.26
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(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone (CID 177430540) is [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)N1C(c2ccccc2P(c2ccc(F)cc2)c2ccc(F)cc2)=N[C@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is SMSCOISKFQKUTA-NCRNUEESSA-N. The full InChI is InChI=1S/C44H31F2N2OP/c45-35-21-25-37(26-22-35)50(38-27-23-36(46)24-28-38)40-18-10-9-17-39(40)43-47-41(31-12-3-1-4-13-31)42(32-14-5-2-6-15-32)48(43)44(49)34-20-19-30-11-7-8-16-33(30)29-34/h1-29,41-42H/t41-,42-/m1/s1.
What are the key properties of [(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone?
[(4R,5R)-2-[2-bis(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 672.72 g/mol, XLogP of 9.26, 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(4-fluorophenyl)phosphanylphenyl]-4,5-diphenyl-4,5-dihydroimidazol-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 177430540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).