CID 172504660

C41H31N2O2PPd — CID 172504660

IUPAC—
SMILESO=P(c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C42CCCCC2)ccc1)(c1ccccc1)c1ccccc1.[Pd+2]
InChIInChI=1S/C41H31N2O2P.Pd/c44-46(31-14-4-1-5-15-31,32-16-6-2-7-17-32)33-18-10-13-29(27-33)45-30-22-23-34-35-19-11-20-36-39(35)43(38(34)28-30)40-37(21-12-26-42-40)41(36)24-8-3-9-25-41;/h1-2,4-7,10-23,26H,3,8-9,24-25H2;/q-2;+2
InChIKeyWHFTZYSGJXCSSY-UHFFFAOYSA-N
MW721.11 g/mol
LogP8.77
Rot. Bonds5

About CID 172504660

CID 172504660 (PubChem CID 172504660) has the molecular formula C41H31N2O2PPd and a molecular weight of 721.11 g/mol.

Molecular Properties

Compound NameCID 172504660
PubChem CID172504660
Molecular FormulaC41H31N2O2PPd
Molecular Weight721.11 g/mol
Exact Mass720.12
IUPAC Name—
SMILESO=P(c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C42CCCCC2)ccc1)(c1ccccc1)c1ccccc1.[Pd+2]
InChIInChI=1S/C41H31N2O2P.Pd/c44-46(31-14-4-1-5-15-31,32-16-6-2-7-17-32)33-18-10-13-29(27-33)45-30-22-23-34-35-19-11-20-36-39(35)43(38(34)28-30)40-37(21-12-26-42-40)41(36)24-8-3-9-25-41;/h1-2,4-7,10-23,26H,3,8-9,24-25H2;/q-2;+2
InChIKeyWHFTZYSGJXCSSY-UHFFFAOYSA-N
XLogP8.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.11
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172504660?
The IUPAC name of CID 172504660 (CID 172504660) is not available.
What is the SMILES notation for CID 172504660?
The canonical SMILES for CID 172504660 is O=P(c1[c-]c(Oc2[c-]c3c(cc2)c2cccc4c2n3-c2ncccc2C42CCCCC2)ccc1)(c1ccccc1)c1ccccc1.[Pd+2].
What is the InChIKey of CID 172504660?
The InChIKey is WHFTZYSGJXCSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N2O2P.Pd/c44-46(31-14-4-1-5-15-31,32-16-6-2-7-17-32)33-18-10-13-29(27-33)45-30-22-23-34-35-19-11-20-36-39(35)43(38(34)28-30)40-37(21-12-26-42-40)41(36)24-8-3-9-25-41;/h1-2,4-7,10-23,26H,3,8-9,24-25H2;/q-2;+2.
What are the key properties of CID 172504660?
CID 172504660 has a molecular weight of 721.11 g/mol, XLogP of 8.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172504660 is sourced from PubChem (CID 172504660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).