iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

C36H50IrNO2- — CID 170528001

IUPACiridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCCC1(CC)CCCC2CCCC(CC)(CC)C(O)C2C1O.Cc1cccc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C20H38O2.C16H12N.Ir/c1-5-19(6-2)13-9-11-15-12-10-14-20(7-3,8-4)18(22)16(15)17(19)21;1-12-6-5-9-15-14(12)10-11-17-16(15)13-7-3-2-4-8-13;/h15-18,21-22H,5-14H2,1-4H3;2-7,9-11H,1H3;/q;-1;
InChIKeyLJBGUEYRVOEEAD-UHFFFAOYSA-N
MW721.02 g/mol
LogP8.93
Rot. Bonds5

About iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol

iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (PubChem CID 170528001) has the molecular formula C36H50IrNO2- and a molecular weight of 721.02 g/mol. Its IUPAC name is iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.

Molecular Properties

Compound Nameiridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
PubChem CID170528001
Molecular FormulaC36H50IrNO2-
Molecular Weight721.02 g/mol
Exact Mass721.35
IUPAC Nameiridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
SMILESCCC1(CC)CCCC2CCCC(CC)(CC)C(O)C2C1O.Cc1cccc2c(-c3[c-]cccc3)nccc12.[Ir]
InChIInChI=1S/C20H38O2.C16H12N.Ir/c1-5-19(6-2)13-9-11-15-12-10-14-20(7-3,8-4)18(22)16(15)17(19)21;1-12-6-5-9-15-14(12)10-11-17-16(15)13-7-3-2-4-8-13;/h15-18,21-22H,5-14H2,1-4H3;2-7,9-11H,1H3;/q;-1;
InChIKeyLJBGUEYRVOEEAD-UHFFFAOYSA-N
XLogP8.93
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.02
LogP ≤ 58.93
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-methyl-1-phenylisoquinoline;2,2,9,9-tetramethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527612
iridium;8-methyl-3-phenylisoquinoline;3,3,6,6-tetraethyl-2,4,4a,5,7,8,9,9a-octahydro-1H-benzo[7]annulene-4,5-diol
CID 170527334
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
CID 170527564
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;4-methyl-1-phenylisoquinoline
CID 170527732
iridium;7-methyl-3-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol
CID 170527816
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline
CID 170527895
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
CID 170528573
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170528016
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;6-methyl-1-phenylisoquinoline
CID 170528078
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;2,2,6,6-tetraethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170527810
6-cyclopentyl-3-phenylisoquinoline;iridium;2,2,7,7-tetraethyl-1,3,3a,4,5,6,8,8a-octahydroazulene-1,8-diol
CID 170528376

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The IUPAC name of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol (CID 170528001) is iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol.
What is the SMILES notation for iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The canonical SMILES for iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is CCC1(CC)CCCC2CCCC(CC)(CC)C(O)C2C1O.Cc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].
What is the InChIKey of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
The InChIKey is LJBGUEYRVOEEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C16H12N.Ir/c1-5-19(6-2)13-9-11-15-12-10-14-20(7-3,8-4)18(22)16(15)17(19)21;1-12-6-5-9-15-14(12)10-11-17-16(15)13-7-3-2-4-8-13;/h15-18,21-22H,5-14H2,1-4H3;2-7,9-11H,1H3;/q;-1;.
What are the key properties of iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol?
iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol has a molecular weight of 721.02 g/mol, XLogP of 8.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-1-phenylisoquinoline;2,2,9,9-tetraethyl-1,3,4,5,5a,6,7,8,10,10a-decahydroheptalene-1,10-diol is sourced from PubChem (CID 170528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).