5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine

C41H37NO6P2S — CID 59481776

IUPAC5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1P(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C41H37NO6P2S/c1-29-18-23-39(30(2)24-29)49(43,45-3)42-36-26-40(34-21-19-33(20-22-34)38-25-35-16-10-11-17-37(35)48-38)51-41(36)50(44,46-27-31-12-6-4-7-13-31)47-28-32-14-8-5-9-15-32/h4-26H,27-28H2,1-3H3,(H,42,43)
InChIKeyMKZLXXPQFZAIJW-UHFFFAOYSA-N
MW733.76 g/mol
LogP11.27
Rot. Bonds13

About 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine

5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine (PubChem CID 59481776) has the molecular formula C41H37NO6P2S and a molecular weight of 733.76 g/mol. Its IUPAC name is 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine.

Molecular Properties

Compound Name5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine
PubChem CID59481776
Molecular FormulaC41H37NO6P2S
Molecular Weight733.76 g/mol
Exact Mass733.18
IUPAC Name5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine
SMILESCOP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1P(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(C)cc1C
InChIInChI=1S/C41H37NO6P2S/c1-29-18-23-39(30(2)24-29)49(43,45-3)42-36-26-40(34-21-19-33(20-22-34)38-25-35-16-10-11-17-37(35)48-38)51-41(36)50(44,46-27-31-12-6-4-7-13-31)47-28-32-14-8-5-9-15-32/h4-26H,27-28H2,1-3H3,(H,42,43)
InChIKeyMKZLXXPQFZAIJW-UHFFFAOYSA-N
XLogP11.27
TPSA87.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.76
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine?
The IUPAC name of 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine (CID 59481776) is 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine.
What is the SMILES notation for 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine?
The canonical SMILES for 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine is COP(=O)(Nc1cc(-c2ccc(-c3cc4ccccc4o3)cc2)sc1P(=O)(OCc1ccccc1)OCc1ccccc1)c1ccc(C)cc1C.
What is the InChIKey of 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine?
The InChIKey is MKZLXXPQFZAIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37NO6P2S/c1-29-18-23-39(30(2)24-29)49(43,45-3)42-36-26-40(34-21-19-33(20-22-34)38-25-35-16-10-11-17-37(35)48-38)51-41(36)50(44,46-27-31-12-6-4-7-13-31)47-28-32-14-8-5-9-15-32/h4-26H,27-28H2,1-3H3,(H,42,43).
What are the key properties of 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine?
5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine has a molecular weight of 733.76 g/mol, XLogP of 11.27, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-benzofuran-2-yl)phenyl]-2-bis(phenylmethoxy)phosphoryl-N-[(2,4-dimethylphenyl)-methoxyphosphoryl]thiophen-3-amine is sourced from PubChem (CID 59481776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).