CID 176851450

C39H42IrNO3- — CID 176851450

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4ccccc4c(c13)O2.[Ir]
InChIInChI=1S/C24H14NO.C15H28O2.Ir/c1-14-18-8-4-2-7-16(18)13-20-22-21-17(10-11-25-22)12-15-6-3-5-9-19(15)24(21)26-23(14)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-12H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyRIVFIGSAPNOBKA-SWPBDETKSA-N
MW764.99 g/mol
LogP11.07
Rot. Bonds7

About CID 176851450

CID 176851450 (PubChem CID 176851450) has the molecular formula C39H42IrNO3- and a molecular weight of 764.99 g/mol.

Molecular Properties

Compound NameCID 176851450
PubChem CID176851450
Molecular FormulaC39H42IrNO3-
Molecular Weight764.99 g/mol
Exact Mass765.28
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4ccccc4c(c13)O2.[Ir]
InChIInChI=1S/C24H14NO.C15H28O2.Ir/c1-14-18-8-4-2-7-16(18)13-20-22-21-17(10-11-25-22)12-15-6-3-5-9-19(15)24(21)26-23(14)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-12H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyRIVFIGSAPNOBKA-SWPBDETKSA-N
XLogP11.07
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.99
LogP ≤ 511.07
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'}

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Related Compounds

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(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
CID 162482625
2-(1-benzothiophen-2-yl)-4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylfuro[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717612
CID 176812392
CID 176812392
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 171764265
CID 166496784
CID 166496784
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-(2-methyl-1-benzofuran-5-yl)thieno[3,2-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718521

Frequently Asked Questions

What is the IUPAC name of CID 176851450?
The IUPAC name of CID 176851450 (CID 176851450) is not available.
What is the SMILES notation for CID 176851450?
The canonical SMILES for CID 176851450 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3cc4ccccc4c(c13)O2.[Ir].
What is the InChIKey of CID 176851450?
The InChIKey is RIVFIGSAPNOBKA-SWPBDETKSA-N. The full InChI is InChI=1S/C24H14NO.C15H28O2.Ir/c1-14-18-8-4-2-7-16(18)13-20-22-21-17(10-11-25-22)12-15-6-3-5-9-19(15)24(21)26-23(14)20;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-12H,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 176851450?
CID 176851450 has a molecular weight of 764.99 g/mol, XLogP of 11.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176851450 is sourced from PubChem (CID 176851450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).