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

C29H36IrNO2- — CID 170527895

IUPAC1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline
SMILESCc1c[c-]c(-c2nccc3c(C)cccc23)cc1.OC1CCCCC2CCCCC(O)C12.[Ir]
InChIInChI=1S/C17H14N.C12H22O2.Ir/c1-12-6-8-14(9-7-12)17-16-5-3-4-13(2)15(16)10-11-18-17;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-8,10-11H,1-2H3;9-14H,1-8H2;/q-1;;
InChIKeyKBGXQPRCVQLQRP-UHFFFAOYSA-N
MW622.83 g/mol
LogP6.40
Rot. Bonds1

About 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

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 (PubChem CID 170527895) has the molecular formula C29H36IrNO2- and a molecular weight of 622.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline
PubChem CID170527895
Molecular FormulaC29H36IrNO2-
Molecular Weight622.83 g/mol
Exact Mass623.24
IUPAC Name1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-1-(4-methylbenzene-6-id-1-yl)isoquinoline
SMILESCc1c[c-]c(-c2nccc3c(C)cccc23)cc1.OC1CCCCC2CCCCC(O)C12.[Ir]
InChIInChI=1S/C17H14N.C12H22O2.Ir/c1-12-6-8-14(9-7-12)17-16-5-3-4-13(2)15(16)10-11-18-17;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-8,10-11H,1-2H3;9-14H,1-8H2;/q-1;;
InChIKeyKBGXQPRCVQLQRP-UHFFFAOYSA-N
XLogP6.40
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.83
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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
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
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;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
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
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
CID 170527703
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
1-(2,6-dimethylphenyl)-2-(4-methylbenzene-6-id-1-yl)imidazole;iridium
CID 58750753
1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;6-methyl-2-phenylquinoline
CID 170528484
iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170528016
iridium;6-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
CID 170527838
4-(4-fluorobenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-fluorophenyl)benzo[f]isoquinolin-3-ium;tetrakis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium);4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(4-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;7-methyl-4-phenylbenzo[f]isoquinoline;4-(3-methylphenyl)benzo[f]isoquinolin-3-ium;4-(4-methylphenyl)benzo[f]isoquinolin-3-ium;4-phenylbenzo[f]isoquinolin-3-ium
CID 160896633

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c[c-]c(-c2nccc3c(C)cccc23)cc1.OC1CCCCC2CCCCC(O)C12.[Ir].
What is the InChIKey of 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?
The InChIKey is KBGXQPRCVQLQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N.C12H22O2.Ir/c1-12-6-8-14(9-7-12)17-16-5-3-4-13(2)15(16)10-11-18-17;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h3-8,10-11H,1-2H3;9-14H,1-8H2;/q-1;;.
What are the key properties of 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?
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 has a molecular weight of 622.83 g/mol, XLogP of 6.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170527895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).