CID 155769734

C38H44F3IrN2O2- — CID 155769734

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)c1ccc(CC(F)(F)F)cc1n1ccnc31.[Ir]
InChIInChI=1S/C23H16F3N2.C15H28O2.Ir/c1-13-3-5-16-11-19-21(14(2)18(16)9-13)17-6-4-15(12-23(24,25)26)10-20(17)28-8-7-27-22(19)28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10H,12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyYWKFUSWVYMZQCF-SWPBDETKSA-N
MW809.99 g/mol
LogP10.96
Rot. Bonds8

About CID 155769734

CID 155769734 (PubChem CID 155769734) has the molecular formula C38H44F3IrN2O2- and a molecular weight of 809.99 g/mol.

Molecular Properties

Compound NameCID 155769734
PubChem CID155769734
Molecular FormulaC38H44F3IrN2O2-
Molecular Weight809.99 g/mol
Exact Mass810.30
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)c1ccc(CC(F)(F)F)cc1n1ccnc31.[Ir]
InChIInChI=1S/C23H16F3N2.C15H28O2.Ir/c1-13-3-5-16-11-19-21(14(2)18(16)9-13)17-6-4-15(12-23(24,25)26)10-20(17)28-8-7-27-22(19)28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10H,12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyYWKFUSWVYMZQCF-SWPBDETKSA-N
XLogP10.96
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.99
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155769734?
The IUPAC name of CID 155769734 (CID 155769734) is not available.
What is the SMILES notation for CID 155769734?
The canonical SMILES for CID 155769734 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1ccc2[c-]c3c(c(C)c2c1)c1ccc(CC(F)(F)F)cc1n1ccnc31.[Ir].
What is the InChIKey of CID 155769734?
The InChIKey is YWKFUSWVYMZQCF-SWPBDETKSA-N. The full InChI is InChI=1S/C23H16F3N2.C15H28O2.Ir/c1-13-3-5-16-11-19-21(14(2)18(16)9-13)17-6-4-15(12-23(24,25)26)10-20(17)28-8-7-27-22(19)28;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h3-10H,12H2,1-2H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 155769734?
CID 155769734 has a molecular weight of 809.99 g/mol, XLogP of 10.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155769734 is sourced from PubChem (CID 155769734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).