2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline

C27H32IrNO2- — CID 170528573

IUPAC2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
SMILESCc1ccc2ccnc(-c3[c-]cccc3)c2c1.OC1CCCCC2CCCC(O)C12.[Ir]
InChIInChI=1S/C16H12N.C11H20O2.Ir/c1-12-7-8-13-9-10-17-16(15(13)11-12)14-5-3-2-4-6-14;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h2-5,7-11H,1H3;8-13H,1-7H2;/q-1;;
InChIKeyPAXFZTMCJVHFKB-UHFFFAOYSA-N
MW594.78 g/mol
LogP5.71
Rot. Bonds1

About 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline

2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline (PubChem CID 170528573) has the molecular formula C27H32IrNO2- and a molecular weight of 594.78 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
PubChem CID170528573
Molecular FormulaC27H32IrNO2-
Molecular Weight594.78 g/mol
Exact Mass595.21
IUPAC Name2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline
SMILESCc1ccc2ccnc(-c3[c-]cccc3)c2c1.OC1CCCCC2CCCC(O)C12.[Ir]
InChIInChI=1S/C16H12N.C11H20O2.Ir/c1-12-7-8-13-9-10-17-16(15(13)11-12)14-5-3-2-4-6-14;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h2-5,7-11H,1H3;8-13H,1-7H2;/q-1;;
InChIKeyPAXFZTMCJVHFKB-UHFFFAOYSA-N
XLogP5.71
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline with MolForge

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Related Compounds

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
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
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838
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;2-phenylbenzo[h]quinoline
CID 170527822
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
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
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
8-hydroxy-3,4,4a,5,6,7-hexahydro-2H-naphthalen-1-one;iridium;6-methyl-1-phenylisoquinoline
CID 170527562
iridium;1-phenylisoquinoline;2,2,6,6-tetramethyl-3,3a,4,5,7,7a-hexahydro-1H-indene-1,7-diol
CID 170528441
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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline?
The IUPAC name of 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) is 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline.
What is the SMILES notation for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline?
The canonical SMILES for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline is Cc1ccc2ccnc(-c3[c-]cccc3)c2c1.OC1CCCCC2CCCC(O)C12.[Ir].
What is the InChIKey of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline?
The InChIKey is PAXFZTMCJVHFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C11H20O2.Ir/c1-12-7-8-13-9-10-17-16(15(13)11-12)14-5-3-2-4-6-14;12-9-6-2-1-4-8-5-3-7-10(13)11(8)9;/h2-5,7-11H,1H3;8-13H,1-7H2;/q-1;;.
What are the key properties of 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline?
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline has a molecular weight of 594.78 g/mol, XLogP of 5.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol;iridium;7-methyl-1-phenylisoquinoline is sourced from PubChem (CID 170528573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).