CID 177095973

C35H37IrN2O2- — CID 177095973

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccccc2[c-]c2c1c1cccc3cc4ccnc2n4c31.[Ir]
InChIInChI=1S/C22H13N2.C13H24O2.Ir/c1-13-17-7-3-2-5-14(17)12-19-20(13)18-8-4-6-15-11-16-9-10-23-22(19)24(16)21(15)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFTZCEIYESCJXCH-DZTQYQPZSA-N
MW709.91 g/mol
LogP9.36
Rot. Bonds7

About CID 177095973

CID 177095973 (PubChem CID 177095973) has the molecular formula C35H37IrN2O2- and a molecular weight of 709.91 g/mol.

Molecular Properties

Compound NameCID 177095973
PubChem CID177095973
Molecular FormulaC35H37IrN2O2-
Molecular Weight709.91 g/mol
Exact Mass710.25
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccccc2[c-]c2c1c1cccc3cc4ccnc2n4c31.[Ir]
InChIInChI=1S/C22H13N2.C13H24O2.Ir/c1-13-17-7-3-2-5-14(17)12-19-20(13)18-8-4-6-15-11-16-9-10-23-22(19)24(16)21(15)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyFTZCEIYESCJXCH-DZTQYQPZSA-N
XLogP9.36
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 59.36
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 177095973?
The IUPAC name of CID 177095973 (CID 177095973) is not available.
What is the SMILES notation for CID 177095973?
The canonical SMILES for CID 177095973 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2ccccc2[c-]c2c1c1cccc3cc4ccnc2n4c31.[Ir].
What is the InChIKey of CID 177095973?
The InChIKey is FTZCEIYESCJXCH-DZTQYQPZSA-N. The full InChI is InChI=1S/C22H13N2.C13H24O2.Ir/c1-13-17-7-3-2-5-14(17)12-19-20(13)18-8-4-6-15-11-16-9-10-23-22(19)24(16)21(15)18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-11H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 177095973?
CID 177095973 has a molecular weight of 709.91 g/mol, XLogP of 9.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177095973 is sourced from PubChem (CID 177095973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).