CID 11720857

C29H32CrO3P2 — CID 11720857

IUPAC—
SMILESCC(C)P([C]1[CH][CH][CH][CH][C]1[C@@H](C)P(c1ccccc1)c1ccccc1)C(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C26H32P2.3CO.Cr/c1-20(2)27(21(3)4)26-19-13-12-18-25(26)22(5)28(23-14-8-6-9-15-23)24-16-10-7-11-17-24;3*1-2;/h6-22H,1-5H3;;;;/t22-;;;;/m1..../s1
InChIKeyHHRNSTOYBGISSO-VTTXPQSASA-N
MW542.52 g/mol
LogP6.63
Rot. Bonds7

About CID 11720857

CID 11720857 (PubChem CID 11720857) has the molecular formula C29H32CrO3P2 and a molecular weight of 542.52 g/mol.

Molecular Properties

Compound NameCID 11720857
PubChem CID11720857
Molecular FormulaC29H32CrO3P2
Molecular Weight542.52 g/mol
Exact Mass542.12
IUPAC Name—
SMILESCC(C)P([C]1[CH][CH][CH][CH][C]1[C@@H](C)P(c1ccccc1)c1ccccc1)C(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
InChIInChI=1S/C26H32P2.3CO.Cr/c1-20(2)27(21(3)4)26-19-13-12-18-25(26)22(5)28(23-14-8-6-9-15-23)24-16-10-7-11-17-24;3*1-2;/h6-22H,1-5H3;;;;/t22-;;;;/m1..../s1
InChIKeyHHRNSTOYBGISSO-VTTXPQSASA-N
XLogP6.63
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.52
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11720857?
The IUPAC name of CID 11720857 (CID 11720857) is not available.
What is the SMILES notation for CID 11720857?
The canonical SMILES for CID 11720857 is CC(C)P([C]1[CH][CH][CH][CH][C]1[C@@H](C)P(c1ccccc1)c1ccccc1)C(C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr].
What is the InChIKey of CID 11720857?
The InChIKey is HHRNSTOYBGISSO-VTTXPQSASA-N. The full InChI is InChI=1S/C26H32P2.3CO.Cr/c1-20(2)27(21(3)4)26-19-13-12-18-25(26)22(5)28(23-14-8-6-9-15-23)24-16-10-7-11-17-24;3*1-2;/h6-22H,1-5H3;;;;/t22-;;;;/m1..../s1.
What are the key properties of CID 11720857?
CID 11720857 has a molecular weight of 542.52 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11720857 is sourced from PubChem (CID 11720857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).