iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol

C28H34IrNO2- — CID 170528016

About iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol

iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol (PubChem CID 170528016) has the molecular formula C28H34IrNO2- and a molecular weight of 608.80 g/mol. Its IUPAC name is iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol.

Molecular Properties

• Compound Name: iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
• PubChem CID: 170528016
• Molecular Formula: C28H34IrNO2-
• Molecular Weight: 608.80 g/mol
• Exact Mass: 609.22
• IUPAC Name: iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol
• SMILES: CC1(C)CC2CC(C)(C)C(O)C2C1O.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir]
• InChI: InChI=1S/C16H12N.C12H22O2.Ir/c1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-11(2)5-7-6-12(3,4)10(14)8(7)9(11)13;/h2-7,9-11H,1H3;7-10,13-14H,5-6H2,1-4H3;/q-1
• InChIKey: YBAJTHJNUJSRFJ-UHFFFAOYSA-N
• XLogP: 5.81
• 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	5.81
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 iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?

The IUPAC name of iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol (CID 170528016) is iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol.

What is the SMILES notation for iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?

The canonical SMILES for iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol is CC1(C)CC2CC(C)(C)C(O)C2C1O.Cc1cnc(-c2[c-]cccc2)c2ccccc12.[Ir].

What is the InChIKey of iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?

The InChIKey is YBAJTHJNUJSRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N.C12H22O2.Ir/c1-12-11-17-16(13-7-3-2-4-8-13)15-10-6-5-9-14(12)15;1-11(2)5-7-6-12(3,4)10(14)8(7)9(11)13;/h2-7,9-11H,1H3;7-10,13-14H,5-6H2,1-4H3;/q-1;;.

What are the key properties of iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol?

iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol has a molecular weight of 608.80 g/mol, XLogP of 5.81, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-methyl-1-phenylisoquinoline;2,2,5,5-tetramethyl-1,3,3a,4,6,6a-hexahydropentalene-1,6-diol is sourced from PubChem (CID 170528016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).