CID 164748406

C38H47IrN2O2- — CID 164748406

IUPAC—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3cccnc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-12-15-7-6-9-26-21(15)14-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUFUODASERGFBJL-DZTQYQPZSA-N
MW756.02 g/mol
LogP10.05
Rot. Bonds7

About CID 164748406

CID 164748406 (PubChem CID 164748406) has the molecular formula C38H47IrN2O2- and a molecular weight of 756.02 g/mol.

Molecular Properties

Compound NameCID 164748406
PubChem CID164748406
Molecular FormulaC38H47IrN2O2-
Molecular Weight756.02 g/mol
Exact Mass756.33
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3cccnc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
InChIInChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-12-15-7-6-9-26-21(15)14-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyUFUODASERGFBJL-DZTQYQPZSA-N
XLogP10.05
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.02
LogP ≤ 510.05
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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Frequently Asked Questions

What is the IUPAC name of CID 164748406?
The IUPAC name of CID 164748406 (CID 164748406) is not available.
What is the SMILES notation for CID 164748406?
The canonical SMILES for CID 164748406 is CC(C)(C)c1cc2c3c(nccc3c1)-c1[c-]c3cccnc3cc1C2(C)C.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].
What is the InChIKey of CID 164748406?
The InChIKey is UFUODASERGFBJL-DZTQYQPZSA-N. The full InChI is InChI=1S/C25H23N2.C13H24O2.Ir/c1-24(2,3)17-11-16-8-10-27-23-18-12-15-7-6-9-26-21(15)14-19(18)25(4,5)20(13-17)22(16)23;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 164748406?
CID 164748406 has a molecular weight of 756.02 g/mol, XLogP of 10.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164748406 is sourced from PubChem (CID 164748406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).