CID 157372907

C52H69BN4O10P4 — CID 157372907

IUPAC—
SMILESCN(C)P(=O)(c1ccccc1)N(C)C.COc1ccc(P(c2ccc(OC)cc2OC)c2ccccc2P(=O)(N(C)C)N(C)C)c(OC)c1.[B]P(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC
InChIInChI=1S/C26H34N2O5P2.C16H18BO4P.C10H17N2OP/c1-27(2)35(29,28(3)4)26-12-10-9-11-25(26)34(23-15-13-19(30-5)17-21(23)32-7)24-16-14-20(31-6)18-22(24)33-8;1-18-11-5-7-15(13(9-11)20-3)22(17)16-8-6-12(19-2)10-14(16)21-4;1-11(2)14(13,12(3)4)10-8-6-5-7-9-10/h9-18H,1-8H3;5-10H,1-4H3;5-9H,1-4H3
InChIKeyYWJMIXOJSANHNQ-UHFFFAOYSA-N
MW1044.85 g/mol
LogP7.29
Rot. Bonds19

About CID 157372907

CID 157372907 (PubChem CID 157372907) has the molecular formula C52H69BN4O10P4 and a molecular weight of 1044.85 g/mol.

Molecular Properties

Compound NameCID 157372907
PubChem CID157372907
Molecular FormulaC52H69BN4O10P4
Molecular Weight1044.85 g/mol
Exact Mass1044.41
IUPAC Name—
SMILESCN(C)P(=O)(c1ccccc1)N(C)C.COc1ccc(P(c2ccc(OC)cc2OC)c2ccccc2P(=O)(N(C)C)N(C)C)c(OC)c1.[B]P(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC
InChIInChI=1S/C26H34N2O5P2.C16H18BO4P.C10H17N2OP/c1-27(2)35(29,28(3)4)26-12-10-9-11-25(26)34(23-15-13-19(30-5)17-21(23)32-7)24-16-14-20(31-6)18-22(24)33-8;1-18-11-5-7-15(13(9-11)20-3)22(17)16-8-6-12(19-2)10-14(16)21-4;1-11(2)14(13,12(3)4)10-8-6-5-7-9-10/h9-18H,1-8H3;5-10H,1-4H3;5-9H,1-4H3
InChIKeyYWJMIXOJSANHNQ-UHFFFAOYSA-N
XLogP7.29
TPSA120.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.85
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[bis(dimethylamino)phosphanyl]phenyl]-(2,4-dimethoxyphenyl)phosphanyl]-5-methoxyphenol
CID 144987411
[2-bis(2,4-dimethoxyphenyl)phosphanylphenyl] sulfite
CID 91579705
2-diphenylphosphoryl-1,4-dimethoxybenzene
CID 15129135
4-methoxy-2-methyl-1-[methyl(phenyl)phosphoryl]benzene
CID 14790520
2,4-dimethoxy-N-methyl-N-phenylaniline
CID 122399149
N-[dimethylamino-(4-phenylphenyl)phosphoryl]-N-methylmethanamine
CID 592300
1-dichlorophosphoryl-2,4-dimethoxybenzene
CID 20548444
N-[(2,4-dimethoxyphenyl)methyl]-2-ethoxy-N-methylbenzamide
CID 18111735
3-bis(2,4-dimethoxyphenyl)phosphanylpropyl-bis(2,4-dimethoxyphenyl)phosphane
CID 54403978
N-[(2,4-dimethoxyphenyl)methyl]-N-methylnaphthalene-2-sulfonamide
CID 4885068
[pentyl(phenyl)phosphoryl]-(2,4,6-trimethoxyphenyl)methanone
CID 18514103
3-diphenylphosphoryl-N,N-bis(4-methoxyphenyl)aniline
CID 121406472

Frequently Asked Questions

What is the IUPAC name of CID 157372907?
The IUPAC name of CID 157372907 (CID 157372907) is not available.
What is the SMILES notation for CID 157372907?
The canonical SMILES for CID 157372907 is CN(C)P(=O)(c1ccccc1)N(C)C.COc1ccc(P(c2ccc(OC)cc2OC)c2ccccc2P(=O)(N(C)C)N(C)C)c(OC)c1.[B]P(c1ccc(OC)cc1OC)c1ccc(OC)cc1OC.
What is the InChIKey of CID 157372907?
The InChIKey is YWJMIXOJSANHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5P2.C16H18BO4P.C10H17N2OP/c1-27(2)35(29,28(3)4)26-12-10-9-11-25(26)34(23-15-13-19(30-5)17-21(23)32-7)24-16-14-20(31-6)18-22(24)33-8;1-18-11-5-7-15(13(9-11)20-3)22(17)16-8-6-12(19-2)10-14(16)21-4;1-11(2)14(13,12(3)4)10-8-6-5-7-9-10/h9-18H,1-8H3;5-10H,1-4H3;5-9H,1-4H3.
What are the key properties of CID 157372907?
CID 157372907 has a molecular weight of 1044.85 g/mol, XLogP of 7.29, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157372907 is sourced from PubChem (CID 157372907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).