iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one

C31H38IrNO3- — CID 170527910

IUPACiridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C18H30O2.C13H8NO.Ir/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h13,19H,5-12H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeySSZXZBDCKYPFHN-UHFFFAOYSA-N
MW664.87 g/mol
LogP8.48
Rot. Bonds5

About iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one

iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (PubChem CID 170527910) has the molecular formula C31H38IrNO3- and a molecular weight of 664.87 g/mol. Its IUPAC name is iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.

Molecular Properties

Compound Nameiridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
PubChem CID170527910
Molecular FormulaC31H38IrNO3-
Molecular Weight664.87 g/mol
Exact Mass665.25
IUPAC Nameiridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one
SMILESCCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C18H30O2.C13H8NO.Ir/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h13,19H,5-12H2,1-4H3;1-6,8-9H;/q;-1;
InChIKeySSZXZBDCKYPFHN-UHFFFAOYSA-N
XLogP8.48
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.87
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-3-phenylisoquinoline;8-hydroxy-2,2,7,7-tetramethyl-4,4a,5,6-tetrahydro-3H-naphthalen-1-one;iridium
CID 170528603
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;4-methyl-2-phenylquinoline
CID 170527410
bis(2-(1,3-benzoxazol-2-yl)phenol);oxovanadium
CID 162253412
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;2-pyridin-2-yl-1,3-benzoxazole
CID 170528032
bis(2-(1,3-benzoxazol-2-yl)phenol);ytterbium
CID 157356181
1-(1,3-benzoxazol-2-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427658
carbonyl difluoride;2-phenyl-1,3-benzoxazole
CID 158063385
3-(1,3-benzoxazol-2-ylsulfanyl)-1-(ethylamino)cyclopentane-1-carboxamide
CID 79645704
2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
2-(1,3-benzoxazol-2-yl)cyclohexa-2,4-dien-1-one
CID 19427209
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
CID 158512288
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methanol
CID 62371883

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The IUPAC name of iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one (CID 170527910) is iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one.
What is the SMILES notation for iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The canonical SMILES for iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is CCC1(CC)CCC2CCC(CC)(CC)C(O)=C2C1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
The InChIKey is SSZXZBDCKYPFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C13H8NO.Ir/c1-5-17(6-2)11-9-13-10-12-18(7-3,8-4)16(20)14(13)15(17)19;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;/h13,19H,5-12H2,1-4H3;1-6,8-9H;/q;-1;.
What are the key properties of iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one?
iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one has a molecular weight of 664.87 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenyl-1,3-benzoxazole;2,2,7,7-tetraethyl-8-hydroxy-4,4a,5,6-tetrahydro-3H-naphthalen-1-one is sourced from PubChem (CID 170527910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).