CID 139238702

C31H32N2O6Pd — CID 139238702

IUPAC—
SMILESCCc1cccc(CC)c1N1[C]N(c2c(CC)cccc2CC)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C23H28N2.2C4H2O3.Pd/c1-5-18-11-9-12-19(6-2)22(18)24-15-16-25(17-24)23-20(7-3)13-10-14-21(23)8-4;2*5-3-1-2-4(6)7-3;/h9-16H,5-8H2,1-4H3;2*1-2H;
InChIKeyCWJHOFKULVDZST-UHFFFAOYSA-N
MW635.03 g/mol
LogP4.98
Rot. Bonds6

About CID 139238702

CID 139238702 (PubChem CID 139238702) has the molecular formula C31H32N2O6Pd and a molecular weight of 635.03 g/mol.

Molecular Properties

Compound NameCID 139238702
PubChem CID139238702
Molecular FormulaC31H32N2O6Pd
Molecular Weight635.03 g/mol
Exact Mass634.13
IUPAC Name—
SMILESCCc1cccc(CC)c1N1[C]N(c2c(CC)cccc2CC)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C23H28N2.2C4H2O3.Pd/c1-5-18-11-9-12-19(6-2)22(18)24-15-16-25(17-24)23-20(7-3)13-10-14-21(23)8-4;2*5-3-1-2-4(6)7-3;/h9-16H,5-8H2,1-4H3;2*1-2H;
InChIKeyCWJHOFKULVDZST-UHFFFAOYSA-N
XLogP4.98
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.03
LogP ≤ 54.98
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 139238702?
The IUPAC name of CID 139238702 (CID 139238702) is not available.
What is the SMILES notation for CID 139238702?
The canonical SMILES for CID 139238702 is CCc1cccc(CC)c1N1[C]N(c2c(CC)cccc2CC)C=C1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd].
What is the InChIKey of CID 139238702?
The InChIKey is CWJHOFKULVDZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2.2C4H2O3.Pd/c1-5-18-11-9-12-19(6-2)22(18)24-15-16-25(17-24)23-20(7-3)13-10-14-21(23)8-4;2*5-3-1-2-4(6)7-3;/h9-16H,5-8H2,1-4H3;2*1-2H;.
What are the key properties of CID 139238702?
CID 139238702 has a molecular weight of 635.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238702 is sourced from PubChem (CID 139238702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).