CID 153466607

C37H45IrN2O2- — CID 153466607

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C24H21N2.C13H24O2.Ir/c1-14-8-16-6-5-7-17-18-10-15(12-24(2,3)4)11-20-22(18)23(26-13-25-20)19(9-14)21(16)17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySZLAPSNAHNNIQM-DZTQYQPZSA-N
MW742.00 g/mol
LogP10.09
Rot. Bonds8

About CID 153466607

CID 153466607 (PubChem CID 153466607) has the molecular formula C37H45IrN2O2- and a molecular weight of 742.00 g/mol.

Molecular Properties

Compound NameCID 153466607
PubChem CID153466607
Molecular FormulaC37H45IrN2O2-
Molecular Weight742.00 g/mol
Exact Mass742.31
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C)cc(c5cccc(c1)c25)c43.[Ir]
InChIInChI=1S/C24H21N2.C13H24O2.Ir/c1-14-8-16-6-5-7-17-18-10-15(12-24(2,3)4)11-20-22(18)23(26-13-25-20)19(9-14)21(16)17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeySZLAPSNAHNNIQM-DZTQYQPZSA-N
XLogP10.09
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 510.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

CID 153466597
CID 153466597
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CID 177286223
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinazoline;iridium
CID 153484544
CID 177109335
CID 177109335
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-[4-(2-isocyanopropan-2-yl)-1H-naphthalen-1-id-2-yl]quinazoline;iridium
CID 176812340
CID 177109378
CID 177109378
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-7-methylthieno[3,2-d]pyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 164703051
CID 177286113
CID 177286113
CID 177109304
CID 177109304
CID 177109262
CID 177109262
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(2,2-dimethylpropyl)-4-(2-methyl-8-propan-2-yl-5H-quinolin-5-id-6-yl)-[1]benzothiolo[3,2-d]pyrimidine;iridium
CID 177286119
CID 164748845
CID 164748845

Frequently Asked Questions

What is the IUPAC name of CID 153466607?
The IUPAC name of CID 153466607 (CID 153466607) is not available.
What is the SMILES notation for CID 153466607?
The canonical SMILES for CID 153466607 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c2c3ncnc4cc(CC(C)(C)C)cc(c5cccc(c1)c25)c43.[Ir].
What is the InChIKey of CID 153466607?
The InChIKey is SZLAPSNAHNNIQM-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H21N2.C13H24O2.Ir/c1-14-8-16-6-5-7-17-18-10-15(12-24(2,3)4)11-20-22(18)23(26-13-25-20)19(9-14)21(16)17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,10-11,13H,12H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 153466607?
CID 153466607 has a molecular weight of 742.00 g/mol, XLogP of 10.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153466607 is sourced from PubChem (CID 153466607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).