(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite

C38H40N4O6P2 — CID 142850203

IUPAC(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite
SMILESC=C/C=C\C=N\C.CCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccn1)Oc1ccccn1.CP(O)Oc1ccccn1
InChIInChI=1S/C26H23N2O4P.C6H8NO2P.C6H9N/c1-2-11-20-12-3-4-13-21(20)26(29)22-14-5-6-15-23(22)30-33(31-24-16-7-9-18-27-24)32-25-17-8-10-19-28-25;1-10(8)9-6-4-2-3-5-7-6;1-3-4-5-6-7-2/h3-10,12-19H,2,11H2,1H3;2-5,8H,1H3;3-6H,1H2,2H3/b;;5-4-,7-6+
InChIKeyXPMQSYRLPYQCJI-RUZUDQPRSA-N
MW710.71 g/mol
LogP9.25
Rot. Bonds14

About (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite

(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite (PubChem CID 142850203) has the molecular formula C38H40N4O6P2 and a molecular weight of 710.71 g/mol. Its IUPAC name is (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite.

Molecular Properties

Compound Name(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite
PubChem CID142850203
Molecular FormulaC38H40N4O6P2
Molecular Weight710.71 g/mol
Exact Mass710.24
IUPAC Name(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite
SMILESC=C/C=C\C=N\C.CCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccn1)Oc1ccccn1.CP(O)Oc1ccccn1
InChIInChI=1S/C26H23N2O4P.C6H8NO2P.C6H9N/c1-2-11-20-12-3-4-13-21(20)26(29)22-14-5-6-15-23(22)30-33(31-24-16-7-9-18-27-24)32-25-17-8-10-19-28-25;1-10(8)9-6-4-2-3-5-7-6;1-3-4-5-6-7-2/h3-10,12-19H,2,11H2,1H3;2-5,8H,1H3;3-6H,1H2,2H3/b;;5-4-,7-6+
InChIKeyXPMQSYRLPYQCJI-RUZUDQPRSA-N
XLogP9.25
TPSA125.25 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.71
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite?
The IUPAC name of (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite (CID 142850203) is (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite.
What is the SMILES notation for (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite?
The canonical SMILES for (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite is C=C/C=C\C=N\C.CCCc1ccccc1C(=O)c1ccccc1OP(Oc1ccccn1)Oc1ccccn1.CP(O)Oc1ccccn1.
What is the InChIKey of (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite?
The InChIKey is XPMQSYRLPYQCJI-RUZUDQPRSA-N. The full InChI is InChI=1S/C26H23N2O4P.C6H8NO2P.C6H9N/c1-2-11-20-12-3-4-13-21(20)26(29)22-14-5-6-15-23(22)30-33(31-24-16-7-9-18-27-24)32-25-17-8-10-19-28-25;1-10(8)9-6-4-2-3-5-7-6;1-3-4-5-6-7-2/h3-10,12-19H,2,11H2,1H3;2-5,8H,1H3;3-6H,1H2,2H3/b;;5-4-,7-6+.
What are the key properties of (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite?
(2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite has a molecular weight of 710.71 g/mol, XLogP of 9.25, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-methylpenta-2,4-dien-1-imine;methyl(pyridin-2-yloxy)phosphinous acid;[2-(2-propylbenzoyl)phenyl] dipyridin-2-yl phosphite is sourced from PubChem (CID 142850203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).