[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline

C28H29IrNO3 — CID 162470282

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline (PubChem CID 162470282) has the molecular formula C28H29IrNO3 and a molecular weight of 619.76 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline.

Molecular Properties

• Compound Name: [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline
• PubChem CID: 162470282
• Molecular Formula: C28H29IrNO3
• Molecular Weight: 619.76 g/mol
• Exact Mass: 620.18
• IUPAC Name: [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline
• SMILES: COc1c[c-]c(-c2nccc3c2ccc2c(C)c(C)c(C)cc23)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir]
• InChI: InChI=1S/C23H20NO.C5H8O2.Ir/c1-14-13-22-19(16(3)15(14)2)9-10-21-20(22)11-12-24-23(21)17-5-7-18(25-4)8-6-17;1-4(6)3-5(2)7;/h5,7-13H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-
• InChIKey: PEKIDRAQANRSIF-LWFKIUJUSA-O
• XLogP: 6.80
• TPSA: 63.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline?

The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline (CID 162470282) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline.

What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline?

The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline is COc1c[c-]c(-c2nccc3c2ccc2c(C)c(C)c(C)cc23)cc1.[H]/[O+]=C(C)/C=C(/C)O.[Ir].

What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline?

The InChIKey is PEKIDRAQANRSIF-LWFKIUJUSA-O. The full InChI is InChI=1S/C23H20NO.C5H8O2.Ir/c1-14-13-22-19(16(3)15(14)2)9-10-21-20(22)11-12-24-23(21)17-5-7-18(25-4)8-6-17;1-4(6)3-5(2)7;/h5,7-13H,1-4H3;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.

What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline?

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline has a molecular weight of 619.76 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;4-(4-methoxybenzene-6-id-1-yl)-7,8,9-trimethylbenzo[f]isoquinoline is sourced from PubChem (CID 162470282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).