[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate

C60H46O4P2 — CID 20653718

IUPAC[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate
SMILESCc1ccc(Cc2ccc(COC(=O)c3cc4ccccc4c(-c4c(OP(c5ccccc5)c5ccccc5)ccc5ccccc45)c3OP(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H46O4P2/c1-43-30-32-44(33-31-43)40-45-34-36-46(37-35-45)42-62-60(61)55-41-48-19-15-17-29-54(48)58(59(55)64-66(51-24-10-4-11-25-51)52-26-12-5-13-27-52)57-53-28-16-14-18-47(53)38-39-56(57)63-65(49-20-6-2-7-21-49)50-22-8-3-9-23-50/h2-39,41H,40,42H2,1H3
InChIKeySGQAVHLVFBFJFG-UHFFFAOYSA-N
MW892.97 g/mol
LogP13.77
Rot. Bonds14

About [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate

[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate (PubChem CID 20653718) has the molecular formula C60H46O4P2 and a molecular weight of 892.97 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate
PubChem CID20653718
Molecular FormulaC60H46O4P2
Molecular Weight892.97 g/mol
Exact Mass892.29
IUPAC Name[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate
SMILESCc1ccc(Cc2ccc(COC(=O)c3cc4ccccc4c(-c4c(OP(c5ccccc5)c5ccccc5)ccc5ccccc45)c3OP(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C60H46O4P2/c1-43-30-32-44(33-31-43)40-45-34-36-46(37-35-45)42-62-60(61)55-41-48-19-15-17-29-54(48)58(59(55)64-66(51-24-10-4-11-25-51)52-26-12-5-13-27-52)57-53-28-16-14-18-47(53)38-39-56(57)63-65(49-20-6-2-7-21-49)50-22-8-3-9-23-50/h2-39,41H,40,42H2,1H3
InChIKeySGQAVHLVFBFJFG-UHFFFAOYSA-N
XLogP13.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.97
LogP ≤ 513.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diamino [1-(2-dinitrosophosphanyloxynaphthalen-1-yl)-3-[(4-methylphenyl)methylcarbamoyl]naphthalen-2-yl] phosphite
CID 18720379
benzyl 2-methylquinoline-4-carboxylate
CID 804130
benzyl 3-(oxiran-2-ylmethoxy)-4-[2-(oxiran-2-ylmethoxy)-3-phenylmethoxycarbonylnaphthalen-1-yl]naphthalene-2-carboxylate
CID 134267147
(1-naphthalen-1-ylnaphthalen-2-yl)oxy-diphenylphosphane
CID 150565289
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
(4-hydroxyphenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 163643445
ethyl 4-[(4-methylphenyl)methyl]naphthalene-2-carboxylate
CID 135069331
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
(4-methylphenyl)methyl 2,4,5-trimethoxybenzoate
CID 2438152
benzyl 2,4-dibenzylbenzoate
CID 22352888
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(4-fluorophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 957131

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate?
The IUPAC name of [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate (CID 20653718) is [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate?
The canonical SMILES for [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate is Cc1ccc(Cc2ccc(COC(=O)c3cc4ccccc4c(-c4c(OP(c5ccccc5)c5ccccc5)ccc5ccccc45)c3OP(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate?
The InChIKey is SGQAVHLVFBFJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46O4P2/c1-43-30-32-44(33-31-43)40-45-34-36-46(37-35-45)42-62-60(61)55-41-48-19-15-17-29-54(48)58(59(55)64-66(51-24-10-4-11-25-51)52-26-12-5-13-27-52)57-53-28-16-14-18-47(53)38-39-56(57)63-65(49-20-6-2-7-21-49)50-22-8-3-9-23-50/h2-39,41H,40,42H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate?
[4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate has a molecular weight of 892.97 g/mol, XLogP of 13.77, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]phenyl]methyl 3-diphenylphosphanyloxy-4-(2-diphenylphosphanyloxynaphthalen-1-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 20653718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).