CID 175687287

C53H47NO4P2PdS- — CID 175687287

IUPAC—
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c]cccc1.CS(=O)(=O)[O-].[Pd]
InChIInChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/p-1
InChIKeyUXQSLOCSLYDCKN-UHFFFAOYSA-M
MW962.40 g/mol
LogP9.99
Rot. Bonds8

About CID 175687287

CID 175687287 (PubChem CID 175687287) has the molecular formula C53H47NO4P2PdS- and a molecular weight of 962.40 g/mol.

Molecular Properties

Compound NameCID 175687287
PubChem CID175687287
Molecular FormulaC53H47NO4P2PdS-
Molecular Weight962.40 g/mol
Exact Mass961.17
IUPAC Name—
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c]cccc1.CS(=O)(=O)[O-].[Pd]
InChIInChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/p-1
InChIKeyUXQSLOCSLYDCKN-UHFFFAOYSA-M
XLogP9.99
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.40
LogP ≤ 59.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 175687287?
The IUPAC name of CID 175687287 (CID 175687287) is not available.
What is the SMILES notation for CID 175687287?
The canonical SMILES for CID 175687287 is CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)cccc21.CNc1ccccc1-c1[c]cccc1.CS(=O)(=O)[O-].[Pd].
What is the InChIKey of CID 175687287?
The InChIKey is UXQSLOCSLYDCKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H32OP2.C13H12N.CH4O3S.Pd/c1-39(2)33-25-15-27-35(41(29-17-7-3-8-18-29)30-19-9-4-10-20-30)37(33)40-38-34(39)26-16-28-36(38)42(31-21-11-5-12-22-31)32-23-13-6-14-24-32;1-14-13-10-6-5-9-12(13)11-7-3-2-4-8-11;1-5(2,3)4;/h3-28H,1-2H3;2-7,9-10,14H,1H3;1H3,(H,2,3,4);/p-1.
What are the key properties of CID 175687287?
CID 175687287 has a molecular weight of 962.40 g/mol, XLogP of 9.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175687287 is sourced from PubChem (CID 175687287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).