CID 139238704

C29H28N2O6Pd — CID 139238704

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C21H24N2.2C4H2O3.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*5-3-1-2-4(6)7-3;/h7-12H,1-6H3;2*1-2H;
InChIKeyHQJBRKASCUXDGD-UHFFFAOYSA-N
MW606.97 g/mol
LogP4.58
Rot. Bonds2

About CID 139238704

CID 139238704 (PubChem CID 139238704) has the molecular formula C29H28N2O6Pd and a molecular weight of 606.97 g/mol.

Molecular Properties

Compound NameCID 139238704
PubChem CID139238704
Molecular FormulaC29H28N2O6Pd
Molecular Weight606.97 g/mol
Exact Mass606.10
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd]
InChIInChI=1S/C21H24N2.2C4H2O3.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*5-3-1-2-4(6)7-3;/h7-12H,1-6H3;2*1-2H;
InChIKeyHQJBRKASCUXDGD-UHFFFAOYSA-N
XLogP4.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.97
LogP ≤ 54.58
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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Related Compounds

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CID 134966229
CID 162469513
CID 162469513
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Frequently Asked Questions

What is the IUPAC name of CID 139238704?
The IUPAC name of CID 139238704 (CID 139238704) is not available.
What is the SMILES notation for CID 139238704?
The canonical SMILES for CID 139238704 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)C=C2)c(C)c1.O=C1C=CC(=O)O1.O=C1C=CC(=O)O1.[Pd].
What is the InChIKey of CID 139238704?
The InChIKey is HQJBRKASCUXDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2.2C4H2O3.Pd/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*5-3-1-2-4(6)7-3;/h7-12H,1-6H3;2*1-2H;.
What are the key properties of CID 139238704?
CID 139238704 has a molecular weight of 606.97 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139238704 is sourced from PubChem (CID 139238704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).