CID 176812436

C43H51IrN2O2- — CID 176812436

IUPAC—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3[c-]c(C)cc4c5ccccc5n(c5c6c(cc(c1[2H])c25)C(C)(C)CCC6(C)C)c34.[Ir]
InChIInChI=1S/C30H27N2.C13H24O2.Ir/c1-17-14-20-19-8-6-7-9-23(19)32-27(20)21(15-17)26-24-18(10-13-31-26)16-22-25(28(24)32)30(4,5)12-11-29(22,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,13-14,16H,11-12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D,13D;;
InChIKeyUFZCFSHMSZAVMM-GQBHIOPISA-N
MW822.12 g/mol
LogP11.71
Rot. Bonds7

About CID 176812436

CID 176812436 (PubChem CID 176812436) has the molecular formula C43H51IrN2O2- and a molecular weight of 822.12 g/mol.

Molecular Properties

Compound NameCID 176812436
PubChem CID176812436
Molecular FormulaC43H51IrN2O2-
Molecular Weight822.12 g/mol
Exact Mass822.37
IUPAC Name—
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3[c-]c(C)cc4c5ccccc5n(c5c6c(cc(c1[2H])c25)C(C)(C)CCC6(C)C)c34.[Ir]
InChIInChI=1S/C30H27N2.C13H24O2.Ir/c1-17-14-20-19-8-6-7-9-23(19)32-27(20)21(15-17)26-24-18(10-13-31-26)16-22-25(28(24)32)30(4,5)12-11-29(22,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,13-14,16H,11-12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D,13D;;
InChIKeyUFZCFSHMSZAVMM-GQBHIOPISA-N
XLogP11.71
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.12
LogP ≤ 511.71
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 176812349
CID 176812349
(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 176802784
CID 176802784
CID 176812317
CID 176812317
(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 167365877
CID 167365877
CID 168733855
CID 168733855
CID 153466607
CID 153466607
13-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3,3,6,6-tetramethyl-11-oxa-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 176779859
CID 177119934
CID 177119934
CID 176812452
CID 176812452
CID 153466597
CID 153466597

Frequently Asked Questions

What is the IUPAC name of CID 176812436?
The IUPAC name of CID 176812436 (CID 176812436) is not available.
What is the SMILES notation for CID 176812436?
The canonical SMILES for CID 176812436 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[2H]c1nc2c3[c-]c(C)cc4c5ccccc5n(c5c6c(cc(c1[2H])c25)C(C)(C)CCC6(C)C)c34.[Ir].
What is the InChIKey of CID 176812436?
The InChIKey is UFZCFSHMSZAVMM-GQBHIOPISA-N. The full InChI is InChI=1S/C30H27N2.C13H24O2.Ir/c1-17-14-20-19-8-6-7-9-23(19)32-27(20)21(15-17)26-24-18(10-13-31-26)16-22-25(28(24)32)30(4,5)12-11-29(22,2)3;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,13-14,16H,11-12H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;/i10D,13D;;.
What are the key properties of CID 176812436?
CID 176812436 has a molecular weight of 822.12 g/mol, XLogP of 11.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176812436 is sourced from PubChem (CID 176812436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).