CID 164749005

C37H44IrNO3- — CID 164749005

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1O2)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C13H24O2.Ir/c1-24(2,3)14-15-12-17-10-11-25-22-19-9-8-16-6-4-5-7-18(16)23(19)26-20(13-15)21(17)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;
InChIKeyWFVPOTIGSQREAX-QGYQQWOHSA-N
MW744.99 g/mol
LogP10.42
Rot. Bonds8

About CID 164749005

CID 164749005 (PubChem CID 164749005) has the molecular formula C37H44IrNO3- and a molecular weight of 744.99 g/mol.

Molecular Properties

Compound NameCID 164749005
PubChem CID164749005
Molecular FormulaC37H44IrNO3-
Molecular Weight744.99 g/mol
Exact Mass745.31
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1O2)C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NO.C13H24O2.Ir/c1-24(2,3)14-15-12-17-10-11-25-22-19-9-8-16-6-4-5-7-18(16)23(19)26-20(13-15)21(17)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;
InChIKeyWFVPOTIGSQREAX-QGYQQWOHSA-N
XLogP10.42
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.99
LogP ≤ 510.42
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

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CID 164748577
CID 164748577
CID 170658587
CID 170658587
CID 164723023
CID 164723023
CID 164815053
CID 164815053
CID 177102551
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CID 177073408
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;9-(2,2-dimethylpropyl)-16-(3H-naphthalen-3-id-2-yl)-11-oxa-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12,14,16-octaene;iridium
CID 168816929

Frequently Asked Questions

What is the IUPAC name of CID 164749005?
The IUPAC name of CID 164749005 (CID 164749005) is not available.
What is the SMILES notation for CID 164749005?
The canonical SMILES for CID 164749005 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]C([2H])(c1cc2c3c(nccc3c1)-c1[c-]cc3ccccc3c1O2)C(C)(C)C.[Ir].
What is the InChIKey of CID 164749005?
The InChIKey is WFVPOTIGSQREAX-QGYQQWOHSA-N. The full InChI is InChI=1S/C24H20NO.C13H24O2.Ir/c1-24(2,3)14-15-12-17-10-11-25-22-19-9-8-16-6-4-5-7-18(16)23(19)26-20(13-15)21(17)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-8,10-13H,14H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i14D2;;.
What are the key properties of CID 164749005?
CID 164749005 has a molecular weight of 744.99 g/mol, XLogP of 10.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164749005 is sourced from PubChem (CID 164749005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).