2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium

C28H32IrO2-2 — CID 168739600

About 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 168739600) has the molecular formula C28H32IrO2-2 and a molecular weight of 592.78 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
• PubChem CID: 168739600
• Molecular Formula: C28H32IrO2-2
• Molecular Weight: 592.78 g/mol
• Exact Mass: 593.20
• IUPAC Name: 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
• SMILES: CC(=O)/C=C(/C)O.[CH2-]c1c(-c2[c-]c(C)cc(C)c2)ccc2c(CC(C)C)cccc12.[Ir]
• InChI: InChI=1S/C23H24.C5H8O2.Ir/c1-15(2)11-19-7-6-8-22-18(5)21(9-10-23(19)22)20-13-16(3)12-17(4)14-20;1-4(6)3-5(2)7;/h6-10,12-13,15H,5,11H2,1-4H3;3,6H,1-2H3;/q-2;;/b;4-3-
• InChIKey: BANMVNPKPZUZGO-LWFKIUJUSA-N
• XLogP: 7.34
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.78
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 168739600) is 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium.

What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[CH2-]c1c(-c2[c-]c(C)cc(C)c2)ccc2c(CC(C)C)cccc12.[Ir].

What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium?

The InChIKey is BANMVNPKPZUZGO-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H24.C5H8O2.Ir/c1-15(2)11-19-7-6-8-22-18(5)21(9-10-23(19)22)20-13-16(3)12-17(4)14-20;1-4(6)3-5(2)7;/h6-10,12-13,15H,5,11H2,1-4H3;3,6H,1-2H3;/q-2;;/b;4-3-;.

What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium?

2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 592.78 g/mol, XLogP of 7.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 168739600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).