1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline

C28H34IrNO2- — CID 170528002

About 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline

1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline (PubChem CID 170528002) has the molecular formula C28H34IrNO2- and a molecular weight of 608.80 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline.

Molecular Properties

• Compound Name: 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
• PubChem CID: 170528002
• Molecular Formula: C28H34IrNO2-
• Molecular Weight: 608.80 g/mol
• Exact Mass: 609.22
• IUPAC Name: 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline
• SMILES: CC(C)c1ccc2cnc(-c3[c-]cccc3)cc2c1.OC1CCCCC2CCC(O)C12.[Ir]
• InChI: InChI=1S/C18H16N.C10H18O2.Ir/c1-13(2)15-8-9-16-12-19-18(11-17(16)10-15)14-6-4-3-5-7-14;11-8-4-2-1-3-7-5-6-9(12)10(7)8;/h3-6,8-13H,1-2H3;7-12H,1-6H2;/q-1
• InChIKey: MCYSGTWYKKBUFU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	6.13
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 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline?

The IUPAC name of 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline (CID 170528002) is 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline.

What is the SMILES notation for 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline?

The canonical SMILES for 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline is CC(C)c1ccc2cnc(-c3[c-]cccc3)cc2c1.OC1CCCCC2CCC(O)C12.[Ir].

What is the InChIKey of 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline?

The InChIKey is MCYSGTWYKKBUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N.C10H18O2.Ir/c1-13(2)15-8-9-16-12-19-18(11-17(16)10-15)14-6-4-3-5-7-14;11-8-4-2-1-3-7-5-6-9(12)10(7)8;/h3-6,8-13H,1-2H3;7-12H,1-6H2;/q-1;;.

What are the key properties of 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline?

1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline has a molecular weight of 608.80 g/mol, XLogP of 6.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol;iridium;3-phenyl-6-propan-2-ylisoquinoline is sourced from PubChem (CID 170528002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).