1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline

C28H34IrNO2- — CID 170527703

About 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline

1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline (PubChem CID 170527703) has the molecular formula C28H34IrNO2- and a molecular weight of 608.80 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-3-phenylisoquinoline.

Molecular Properties

• Compound Name: 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
• PubChem CID: 170527703
• Molecular Formula: C28H34IrNO2-
• Molecular Weight: 608.80 g/mol
• Exact Mass: 609.22
• IUPAC Name: 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline
• SMILES: Cc1cccc2cnc(-c3[c-]cccc3)cc12.OC1CCCCC2CCCCC(O)C12.[Ir]
• InChI: InChI=1S/C16H12N.C12H22O2.Ir/c1-12-6-5-9-14-11-17-16(10-15(12)14)13-7-3-2-4-8-13;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h2-7,9-11H,1H3;9-14H,1-8H2;/q-1
• InChIKey: HQGQWEGOZDPRTA-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.80
LogP ≤ 5	6.10
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 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline?

The IUPAC name of 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline (CID 170527703) is 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline.

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-3-phenylisoquinoline?

The canonical SMILES for 1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline is Cc1cccc2cnc(-c3[c-]cccc3)cc12.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-3-phenylisoquinoline?

The InChIKey is HQGQWEGOZDPRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C12H22O2.Ir/c1-12-6-5-9-14-11-17-16(10-15(12)14)13-7-3-2-4-8-13;13-10-7-3-1-5-9-6-2-4-8-11(14)12(9)10;/h2-7,9-11H,1H3;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-3-phenylisoquinoline?

1,2,3,4,5,5a,6,7,8,9,10,10a-dodecahydroheptalene-1,10-diol;iridium;5-methyl-3-phenylisoquinoline has a molecular weight of 608.80 g/mol, XLogP of 6.10, 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-3-phenylisoquinoline is sourced from PubChem (CID 170527703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).