CID 176812452

C42H50IrNO3- — CID 176812452

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)C(C)(C)CC41CCCC1.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-17-20-9-5-4-8-18(20)14-21-25-23-19(10-13-30-25)15-22-24(27(23)31-26(17)21)28(2,3)16-29(22)11-6-7-12-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,8-10,13,15H,6-7,11-12,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLLGHUFQZNMHVKV-DZTQYQPZSA-N
MW809.08 g/mol
LogP11.63
Rot. Bonds7

About CID 176812452

CID 176812452 (PubChem CID 176812452) has the molecular formula C42H50IrNO3- and a molecular weight of 809.08 g/mol.

Molecular Properties

Compound NameCID 176812452
PubChem CID176812452
Molecular FormulaC42H50IrNO3-
Molecular Weight809.08 g/mol
Exact Mass809.34
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)C(C)(C)CC41CCCC1.[Ir]
InChIInChI=1S/C29H26NO.C13H24O2.Ir/c1-17-20-9-5-4-8-18(20)14-21-25-23-19(10-13-30-25)15-22-24(27(23)31-26(17)21)28(2,3)16-29(22)11-6-7-12-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,8-10,13,15H,6-7,11-12,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyLLGHUFQZNMHVKV-DZTQYQPZSA-N
XLogP11.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.08
LogP ≤ 511.63
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 176812392
CID 176812392
CID 166496784
CID 166496784
CID 177102551
CID 177102551
10,15,15-trimethylspiro[12-oxa-23-azahexacyclo[11.10.1.02,11.04,9.014,18.020,24]tetracosa-1(23),2,4,6,8,10,13(24),14(18),19,21-decaene-17,1'-cyclopentane]
CID 176812453
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-6,6,8,8-tetramethyl-7H-cyclopenta[g]isoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176812410
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;(5,5,6,6,7-pentamethyl-12H-naphtho[2,3-h]quinolin-12-id-4-yl)-triphenylsilane
CID 176585723
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3,3,6,6,9-pentamethyl-15-(1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 170679308
CID 176607128
CID 176607128
CID 177073408
CID 177073408
CID 176851450
CID 176851450
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6,6,9,9-tetramethyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-7,8-dihydrobenzo[g]isoquinoline
CID 176812549
CID 164748406
CID 164748406

Frequently Asked Questions

What is the IUPAC name of CID 176812452?
The IUPAC name of CID 176812452 (CID 176812452) is not available.
What is the SMILES notation for CID 176812452?
The canonical SMILES for CID 176812452 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4c(c(c13)O2)C(C)(C)CC41CCCC1.[Ir].
What is the InChIKey of CID 176812452?
The InChIKey is LLGHUFQZNMHVKV-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H26NO.C13H24O2.Ir/c1-17-20-9-5-4-8-18(20)14-21-25-23-19(10-13-30-25)15-22-24(27(23)31-26(17)21)28(2,3)16-29(22)11-6-7-12-29;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-5,8-10,13,15H,6-7,11-12,16H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of CID 176812452?
CID 176812452 has a molecular weight of 809.08 g/mol, XLogP of 11.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812452 is sourced from PubChem (CID 176812452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).