CID 168733855

C40H39IrN2O2- — CID 168733855

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2cc3ccccc3cn2)c2c3ccccc3cc3c4ccccc4n1c32
InChIInChI=1S/C27H15N2.C13H24O2.Ir/c1-2-9-19-15-28-24(14-17(19)7-1)23-16-29-25-12-6-5-11-21(25)22-13-18-8-3-4-10-20(18)26(23)27(22)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-15H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCQAJQQSYBRGLPE-DZTQYQPZSA-N
MW771.98 g/mol
LogP10.72
Rot. Bonds8

About CID 168733855

CID 168733855 (PubChem CID 168733855) has the molecular formula C40H39IrN2O2- and a molecular weight of 771.98 g/mol.

Molecular Properties

Compound NameCID 168733855
PubChem CID168733855
Molecular FormulaC40H39IrN2O2-
Molecular Weight771.98 g/mol
Exact Mass772.26
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2cc3ccccc3cn2)c2c3ccccc3cc3c4ccccc4n1c32
InChIInChI=1S/C27H15N2.C13H24O2.Ir/c1-2-9-19-15-28-24(14-17(19)7-1)23-16-29-25-12-6-5-11-21(25)22-13-18-8-3-4-10-20(18)26(23)27(22)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-15H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyCQAJQQSYBRGLPE-DZTQYQPZSA-N
XLogP10.72
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 510.72
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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;3-[4-(3,5-dimethyl-1,2,4-triazol-4-yl)-1H-naphthalen-1-id-2-yl]isoquinoline;iridium
CID 171746020
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;bis(1-(1H-naphthalen-1-id-2-yl)benzo[g]isoquinoline)
CID 176724006
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[1,5-a]quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 162771619
CID 165160933
CID 165160933
CID 177119934
CID 177119934
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)imidazo[5,1-b][1,3]benzoselenazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 166570532
CID 176812317
CID 176812317
CID 176812436
CID 176812436
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-11-methyl-11,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816700
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6-phenanthren-2-ylpyrimidine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170520922
CID 164748804
CID 164748804

Frequently Asked Questions

What is the IUPAC name of CID 168733855?
The IUPAC name of CID 168733855 (CID 168733855) is not available.
What is the SMILES notation for CID 168733855?
The canonical SMILES for CID 168733855 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].[c-]1c(-c2cc3ccccc3cn2)c2c3ccccc3cc3c4ccccc4n1c32.
What is the InChIKey of CID 168733855?
The InChIKey is CQAJQQSYBRGLPE-DZTQYQPZSA-N. The full InChI is InChI=1S/C27H15N2.C13H24O2.Ir/c1-2-9-19-15-28-24(14-17(19)7-1)23-16-29-25-12-6-5-11-21(25)22-13-18-8-3-4-10-20(18)26(23)27(22)29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h1-15H;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 168733855?
CID 168733855 has a molecular weight of 771.98 g/mol, XLogP of 10.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168733855 is sourced from PubChem (CID 168733855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).