CID 139238700

C35H40N2O6Pd — CID 139238700

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C27H36N2.2C4H2O3.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*5-3-1-2-4(6)7-3;/h9-16,18-21H,1-8H3;2*1-2H;
InChIKeyIJLPPTLQUVOPQX-UHFFFAOYSA-N
MW691.13 g/mol
LogP7.22
Rot. Bonds6

About CID 139238700

CID 139238700 (PubChem CID 139238700) has the molecular formula C35H40N2O6Pd and a molecular weight of 691.13 g/mol.

Molecular Properties

Compound NameCID 139238700
PubChem CID139238700
Molecular FormulaC35H40N2O6Pd
Molecular Weight691.13 g/mol
Exact Mass690.19
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C27H36N2.2C4H2O3.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*5-3-1-2-4(6)7-3;/h9-16,18-21H,1-8H3;2*1-2H;
InChIKeyIJLPPTLQUVOPQX-UHFFFAOYSA-N
XLogP7.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.13
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139238700?
The IUPAC name of CID 139238700 (CID 139238700) is not available.
What is the SMILES notation for CID 139238700?
The canonical SMILES for CID 139238700 is CC(C)c1cccc(C(C)C)c1N1[C]N(c2c(C(C)C)cccc2C(C)C)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd].
What is the InChIKey of CID 139238700?
The InChIKey is IJLPPTLQUVOPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2.2C4H2O3.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*5-3-1-2-4(6)7-3;/h9-16,18-21H,1-8H3;2*1-2H;.
What are the key properties of CID 139238700?
CID 139238700 has a molecular weight of 691.13 g/mol, XLogP of 7.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238700 is sourced from PubChem (CID 139238700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).