(2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium

C38H54IrNO2- — CID 170528186

About (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium

(2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium (PubChem CID 170528186) has the molecular formula C38H54IrNO2- and a molecular weight of 749.07 g/mol. Its IUPAC name is (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium.

Molecular Properties

• Compound Name: (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
• PubChem CID: 170528186
• Molecular Formula: C38H54IrNO2-
• Molecular Weight: 749.07 g/mol
• Exact Mass: 749.38
• IUPAC Name: (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium
• SMILES: CC(C)C[C@H]1CCCC2C[C@H](CC(C)C)C(O)C2C1O.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C20H20N.C18H34O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-11(2)8-14-7-5-6-13-10-15(9-12(3)4)18(20)16(13)17(14)19;/h5-10,12-13H,1-4H3;11-20H,5-10H2,1-4H3;/q-1;;/t;13?,14-,15+,16?,17?,18?;/m.1./s1
• InChIKey: IFSGBNATXXZMEV-LTTWUXKYSA-N
• XLogP: 9.29
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.07
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium?

The IUPAC name of (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium (CID 170528186) is (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium.

What is the SMILES notation for (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium?

The canonical SMILES for (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium is CC(C)C[C@H]1CCCC2C[C@H](CC(C)C)C(O)C2C1O.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium?

The InChIKey is IFSGBNATXXZMEV-LTTWUXKYSA-N. The full InChI is InChI=1S/C20H20N.C18H34O2.Ir/c1-13(2)16-5-6-19-17(12-16)7-8-21-20(19)18-10-14(3)9-15(4)11-18;1-11(2)8-14-7-5-6-13-10-15(9-12(3)4)18(20)16(13)17(14)19;/h5-10,12-13H,1-4H3;11-20H,5-10H2,1-4H3;/q-1;;/t;13?,14-,15+,16?,17?,18?;/m.1./s1.

What are the key properties of (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium?

(2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium has a molecular weight of 749.07 g/mol, XLogP of 9.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,7R)-2,7-bis(2-methylpropyl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;iridium is sourced from PubChem (CID 170528186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).