CID 140691420

C44H26GeN4OPdS- — CID 140691420

IUPAC—
SMILES[Pd].[c-]1ccccc1-c1ccc2occ(-n3c4ccccc4c4cc5sc6c7ccccc7n([Ge](c7ccccc7)c7ccccc7)c6c5nc43)c2n1
InChIInChI=1S/C44H26GeN4OS.Pd/c1-4-14-28(15-5-1)34-24-25-38-40(46-34)37(27-50-38)48-35-22-12-10-20-31(35)33-26-39-41(47-44(33)48)42-43(51-39)32-21-11-13-23-36(32)49(42)45(29-16-6-2-7-17-29)30-18-8-3-9-19-30;/h1-14,16-27H;/q-1;
InChIKeyYJXDVRBGOWCIDK-UHFFFAOYSA-N
MW837.82 g/mol
LogP9.76
Rot. Bonds5

About CID 140691420

CID 140691420 (PubChem CID 140691420) has the molecular formula C44H26GeN4OPdS- and a molecular weight of 837.82 g/mol.

Molecular Properties

Compound NameCID 140691420
PubChem CID140691420
Molecular FormulaC44H26GeN4OPdS-
Molecular Weight837.82 g/mol
Exact Mass838.01
IUPAC Name—
SMILES[Pd].[c-]1ccccc1-c1ccc2occ(-n3c4ccccc4c4cc5sc6c7ccccc7n([Ge](c7ccccc7)c7ccccc7)c6c5nc43)c2n1
InChIInChI=1S/C44H26GeN4OS.Pd/c1-4-14-28(15-5-1)34-24-25-38-40(46-34)37(27-50-38)48-35-22-12-10-20-31(35)33-26-39-41(47-44(33)48)42-43(51-39)32-21-11-13-23-36(32)49(42)45(29-16-6-2-7-17-29)30-18-8-3-9-19-30;/h1-14,16-27H;/q-1;
InChIKeyYJXDVRBGOWCIDK-UHFFFAOYSA-N
XLogP9.76
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.82
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 140691420?
The IUPAC name of CID 140691420 (CID 140691420) is not available.
What is the SMILES notation for CID 140691420?
The canonical SMILES for CID 140691420 is [Pd].[c-]1ccccc1-c1ccc2occ(-n3c4ccccc4c4cc5sc6c7ccccc7n([Ge](c7ccccc7)c7ccccc7)c6c5nc43)c2n1.
What is the InChIKey of CID 140691420?
The InChIKey is YJXDVRBGOWCIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26GeN4OS.Pd/c1-4-14-28(15-5-1)34-24-25-38-40(46-34)37(27-50-38)48-35-22-12-10-20-31(35)33-26-39-41(47-44(33)48)42-43(51-39)32-21-11-13-23-36(32)49(42)45(29-16-6-2-7-17-29)30-18-8-3-9-19-30;/h1-14,16-27H;/q-1;.
What are the key properties of CID 140691420?
CID 140691420 has a molecular weight of 837.82 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140691420 is sourced from PubChem (CID 140691420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).