1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol

C34H46IrNO2- — CID 170528336

IUPAC1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
SMILESCCC[C@H]1CCCC2CC[C@@H](C(C)C)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-6-13-8-5-7-12-9-10-14(11(2)3)17(19)15(12)16(13)18;/h3-10H,1-2H3;11-19H,4-10H2,1-3H3;/q-1;;/t;12?,13-,14-,15?,16?,17?;/m.0./s1
InChIKeyHYALFAAAWQTMSL-ASEREMFYSA-N
MW692.96 g/mol
LogP7.92
Rot. Bonds4

About 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol

1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol (PubChem CID 170528336) has the molecular formula C34H46IrNO2- and a molecular weight of 692.96 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol.

Molecular Properties

Compound Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
PubChem CID170528336
Molecular FormulaC34H46IrNO2-
Molecular Weight692.96 g/mol
Exact Mass693.32
IUPAC Name1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol
SMILESCCC[C@H]1CCCC2CC[C@@H](C(C)C)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir]
InChIInChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-6-13-8-5-7-12-9-10-14(11(2)3)17(19)15(12)16(13)18;/h3-10H,1-2H3;11-19H,4-10H2,1-3H3;/q-1;;/t;12?,13-,14-,15?,16?,17?;/m.0./s1
InChIKeyHYALFAAAWQTMSL-ASEREMFYSA-N
XLogP7.92
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.96
LogP ≤ 57.92
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol (CID 170528336) is 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol is CCC[C@H]1CCCC2CC[C@@H](C(C)C)C(O)C2C1O.Cc1[c-]c(-c2nccc3ccccc23)cc(C)c1.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
The InChIKey is HYALFAAAWQTMSL-ASEREMFYSA-N. The full InChI is InChI=1S/C17H14N.C17H32O2.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;1-4-6-13-8-5-7-12-9-10-14(11(2)3)17(19)15(12)16(13)18;/h3-10H,1-2H3;11-19H,4-10H2,1-3H3;/q-1;;/t;12?,13-,14-,15?,16?,17?;/m.0./s1.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol?
1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol has a molecular weight of 692.96 g/mol, XLogP of 7.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;iridium;(3S,6S)-3-propan-2-yl-6-propyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene-4,5-diol is sourced from PubChem (CID 170528336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).