iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

C27H38IrNO2- — CID 170527408

IUPACiridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H30O2.C11H8N.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-14,17-18H,5-10H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeySQUCFWXKGXUYIJ-UHFFFAOYSA-N
MW600.82 g/mol
LogP5.91
Rot. Bonds1

About iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170527408) has the molecular formula C27H38IrNO2- and a molecular weight of 600.82 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
PubChem CID170527408
Molecular FormulaC27H38IrNO2-
Molecular Weight600.82 g/mol
Exact Mass601.25
IUPAC Nameiridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C16H30O2.C11H8N.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-14,17-18H,5-10H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeySQUCFWXKGXUYIJ-UHFFFAOYSA-N
XLogP5.91
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;5-phenyl-2-phenylpyridine;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170528175
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CID 170527612
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CID 170527358
iridium;4-methyl-1-phenylisoquinoline;3,3,6,6-tetramethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
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iridium;tris(2-phenylpyridine)
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CID 170527937
acetic acid;bis(iridium);bis(2-phenylpyridine)
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bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
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formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
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Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The IUPAC name of iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (CID 170527408) is iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.
What is the SMILES notation for iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The canonical SMILES for iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is CC1(C)CCCC2CCCC(C)(C)C(O)C2C1O.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The InChIKey is SQUCFWXKGXUYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O2.C11H8N.Ir/c1-15(2)9-5-7-11-8-6-10-16(3,4)14(18)12(11)13(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-14,17-18H,5-10H2,1-4H3;1-6,8-9H;/q;-1;.
What are the key properties of iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 600.82 g/mol, XLogP of 5.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170527408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).