CID 164748804

C39H41IrN2O2- — CID 164748804

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c3c(ncc2c1)-c1[c-]ccc2cccc(c12)N3c1ccccc1.[Ir]
InChIInChI=1S/C26H17N2.C13H24O2.Ir/c1-17-13-14-21-19(15-17)16-27-25-22-11-5-7-18-8-6-12-23(24(18)22)28(26(21)25)20-9-3-2-4-10-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIATCHXRXHZPNRL-DZTQYQPZSA-N
MW761.99 g/mol
LogP10.81
Rot. Bonds8

About CID 164748804

CID 164748804 (PubChem CID 164748804) has the molecular formula C39H41IrN2O2- and a molecular weight of 761.99 g/mol.

Molecular Properties

Compound NameCID 164748804
PubChem CID164748804
Molecular FormulaC39H41IrN2O2-
Molecular Weight761.99 g/mol
Exact Mass762.28
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c3c(ncc2c1)-c1[c-]ccc2cccc(c12)N3c1ccccc1.[Ir]
InChIInChI=1S/C26H17N2.C13H24O2.Ir/c1-17-13-14-21-19(15-17)16-27-25-22-11-5-7-18-8-6-12-23(24(18)22)28(26(21)25)20-9-3-2-4-10-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyIATCHXRXHZPNRL-DZTQYQPZSA-N
XLogP10.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.99
LogP ≤ 510.81
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'}

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Related Compounds

CID 164748292
CID 164748292
CID 164748808
CID 164748808
CID 164749181
CID 164749181
CID 164815126
CID 164815126
CID 164814440
CID 164814440
CID 164815323
CID 164815323
CID 164748949
CID 164748949
CID 164748584
CID 164748584
CID 164748968
CID 164748968
CID 168730640
CID 168730640
CID 164814807
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CID 164749124
CID 164749124

Frequently Asked Questions

What is the IUPAC name of CID 164748804?
The IUPAC name of CID 164748804 (CID 164748804) is not available.
What is the SMILES notation for CID 164748804?
The canonical SMILES for CID 164748804 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c3c(ncc2c1)-c1[c-]ccc2cccc(c12)N3c1ccccc1.[Ir].
What is the InChIKey of CID 164748804?
The InChIKey is IATCHXRXHZPNRL-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H17N2.C13H24O2.Ir/c1-17-13-14-21-19(15-17)16-27-25-22-11-5-7-18-8-6-12-23(24(18)22)28(26(21)25)20-9-3-2-4-10-20;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h2-10,12-16H,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748804?
CID 164748804 has a molecular weight of 761.99 g/mol, XLogP of 10.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748804 is sourced from PubChem (CID 164748804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).