CID 156655627

C29H21IrNO4P- — CID 156655627

IUPAC—
SMILESC=O.CO.[Ir].[c-]1c(-c2ccc3ccccc3n2)cc2c3c1Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/C27H15NO2P.CH4O.CH2O.Ir/c1-2-8-19-17(7-1)13-14-20(28-19)18-15-23-27-24(16-18)30-22-10-4-6-12-26(22)31(27)25-11-5-3-9-21(25)29-23;2*1-2;/h1-15H;2H,1H3;1H2;/q-1;;;
InChIKeyNNIDSKSWOWWEIJ-UHFFFAOYSA-N
MW670.68 g/mol
LogP5.09
Rot. Bonds1

About CID 156655627

CID 156655627 (PubChem CID 156655627) has the molecular formula C29H21IrNO4P- and a molecular weight of 670.68 g/mol.

Molecular Properties

Compound NameCID 156655627
PubChem CID156655627
Molecular FormulaC29H21IrNO4P-
Molecular Weight670.68 g/mol
Exact Mass671.08
IUPAC Name—
SMILESC=O.CO.[Ir].[c-]1c(-c2ccc3ccccc3n2)cc2c3c1Oc1ccccc1P3c1ccccc1O2
InChIInChI=1S/C27H15NO2P.CH4O.CH2O.Ir/c1-2-8-19-17(7-1)13-14-20(28-19)18-15-23-27-24(16-18)30-22-10-4-6-12-26(22)31(27)25-11-5-3-9-21(25)29-23;2*1-2;/h1-15H;2H,1H3;1H2;/q-1;;;
InChIKeyNNIDSKSWOWWEIJ-UHFFFAOYSA-N
XLogP5.09
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.68
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 156655657
CID 156655657
butan-2-ol;iridium;2-phenylquinoline
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iridium;2-(3-isocyanobenzene-6-id-1-yl)quinoline
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carbanide;iridium;2-phenylquinoline;yttrium
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iridium;2-(4,9,9-trimethyl-3H-fluoren-3-id-2-yl)quinoline
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2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;iridium;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527397
2-(3-tert-butyl-5-ethylbenzene-6-id-1-yl)quinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
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iridium;tris(2-phenylquinoline)
CID 122129463
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573520
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-(12,18-diselena-1-phosphaheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13,15,17(29),19,21,23,25,27-tridecaen-15-yl)quinoline
CID 156655269

Frequently Asked Questions

What is the IUPAC name of CID 156655627?
The IUPAC name of CID 156655627 (CID 156655627) is not available.
What is the SMILES notation for CID 156655627?
The canonical SMILES for CID 156655627 is C=O.CO.[Ir].[c-]1c(-c2ccc3ccccc3n2)cc2c3c1Oc1ccccc1P3c1ccccc1O2.
What is the InChIKey of CID 156655627?
The InChIKey is NNIDSKSWOWWEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15NO2P.CH4O.CH2O.Ir/c1-2-8-19-17(7-1)13-14-20(28-19)18-15-23-27-24(16-18)30-22-10-4-6-12-26(22)31(27)25-11-5-3-9-21(25)29-23;2*1-2;/h1-15H;2H,1H3;1H2;/q-1;;;.
What are the key properties of CID 156655627?
CID 156655627 has a molecular weight of 670.68 g/mol, XLogP of 5.09, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655627 is sourced from PubChem (CID 156655627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).