CID 11642445

C23H33IrOP — CID 11642445

IUPAC—
SMILESCC(C)P(C1=C(O)Cc2ccccc21)C(C)C.[CH]1[CH]CC[CH][CH]CC1.[Ir]
InChIInChI=1S/C15H21OP.C8H12.Ir/c1-10(2)17(11(3)4)15-13-8-6-5-7-12(13)9-14(15)16;1-2-4-6-8-7-5-3-1;/h5-8,10-11,16H,9H2,1-4H3;1-2,7-8H,3-6H2;
InChIKeyOMMQMKAVDOXPLG-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.14
Rot. Bonds3

About CID 11642445

CID 11642445 (PubChem CID 11642445) has the molecular formula C23H33IrOP and a molecular weight of 548.71 g/mol.

Molecular Properties

Compound NameCID 11642445
PubChem CID11642445
Molecular FormulaC23H33IrOP
Molecular Weight548.71 g/mol
Exact Mass549.19
IUPAC Name—
SMILESCC(C)P(C1=C(O)Cc2ccccc21)C(C)C.[CH]1[CH]CC[CH][CH]CC1.[Ir]
InChIInChI=1S/C15H21OP.C8H12.Ir/c1-10(2)17(11(3)4)15-13-8-6-5-7-12(13)9-14(15)16;1-2-4-6-8-7-5-3-1;/h5-8,10-11,16H,9H2,1-4H3;1-2,7-8H,3-6H2;
InChIKeyOMMQMKAVDOXPLG-UHFFFAOYSA-N
XLogP7.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11642445?
The IUPAC name of CID 11642445 (CID 11642445) is not available.
What is the SMILES notation for CID 11642445?
The canonical SMILES for CID 11642445 is CC(C)P(C1=C(O)Cc2ccccc21)C(C)C.[CH]1[CH]CC[CH][CH]CC1.[Ir].
What is the InChIKey of CID 11642445?
The InChIKey is OMMQMKAVDOXPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21OP.C8H12.Ir/c1-10(2)17(11(3)4)15-13-8-6-5-7-12(13)9-14(15)16;1-2-4-6-8-7-5-3-1;/h5-8,10-11,16H,9H2,1-4H3;1-2,7-8H,3-6H2;.
What are the key properties of CID 11642445?
CID 11642445 has a molecular weight of 548.71 g/mol, XLogP of 7.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11642445 is sourced from PubChem (CID 11642445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).