benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid

C34H41NO4P2 — CID 118861944

IUPACbenzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2P(=O)(O)Cc2ccccc2)c(P(=O)(O)Cc2ccccc2)c1
InChIInChI=1S/C34H41NO4P2/c1-33(2,3)27-17-19-29(31(21-27)40(36,37)23-25-13-9-7-10-14-25)35-30-20-18-28(34(4,5)6)22-32(30)41(38,39)24-26-15-11-8-12-16-26/h7-22,35H,23-24H2,1-6H3,(H,36,37)(H,38,39)
InChIKeyCWWJQFBESYZVNJ-UHFFFAOYSA-N
MW589.65 g/mol
LogP8.22
Rot. Bonds8

About benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid

benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid (PubChem CID 118861944) has the molecular formula C34H41NO4P2 and a molecular weight of 589.65 g/mol. Its IUPAC name is benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid.

Molecular Properties

Compound Namebenzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid
PubChem CID118861944
Molecular FormulaC34H41NO4P2
Molecular Weight589.65 g/mol
Exact Mass589.25
IUPAC Namebenzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid
SMILESCC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2P(=O)(O)Cc2ccccc2)c(P(=O)(O)Cc2ccccc2)c1
InChIInChI=1S/C34H41NO4P2/c1-33(2,3)27-17-19-29(31(21-27)40(36,37)23-25-13-9-7-10-14-25)35-30-20-18-28(34(4,5)6)22-32(30)41(38,39)24-26-15-11-8-12-16-26/h7-22,35H,23-24H2,1-6H3,(H,36,37)(H,38,39)
InChIKeyCWWJQFBESYZVNJ-UHFFFAOYSA-N
XLogP8.22
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.65
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid?
The IUPAC name of benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid (CID 118861944) is benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid.
What is the SMILES notation for benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid?
The canonical SMILES for benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid is CC(C)(C)c1ccc(Nc2ccc(C(C)(C)C)cc2P(=O)(O)Cc2ccccc2)c(P(=O)(O)Cc2ccccc2)c1.
What is the InChIKey of benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid?
The InChIKey is CWWJQFBESYZVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO4P2/c1-33(2,3)27-17-19-29(31(21-27)40(36,37)23-25-13-9-7-10-14-25)35-30-20-18-28(34(4,5)6)22-32(30)41(38,39)24-26-15-11-8-12-16-26/h7-22,35H,23-24H2,1-6H3,(H,36,37)(H,38,39).
What are the key properties of benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid?
benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid has a molecular weight of 589.65 g/mol, XLogP of 8.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[2-[benzyl(hydroxy)phosphoryl]-4-tert-butylanilino]-5-tert-butylphenyl]phosphinic acid is sourced from PubChem (CID 118861944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).