4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C37H46IrNO2- — CID 170517315

About 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170517315) has the molecular formula C37H46IrNO2- and a molecular weight of 729.00 g/mol. Its IUPAC name is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 170517315
• Molecular Formula: C37H46IrNO2-
• Molecular Weight: 729.00 g/mol
• Exact Mass: 729.32
• IUPAC Name: 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[n+]1[c-]c(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2ccccc2c1.[Ir]
• InChI: InChI=1S/C24H22N.C13H24O2.Ir/c1-24(2,3)23-14-19(13-17-9-5-8-12-21(17)23)22-16-25(4)15-18-10-6-7-11-20(18)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: GOMMIIKQYJKZIU-DZTQYQPZSA-N
• XLogP: 9.25
• TPSA: 41.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.00
LogP ≤ 5	9.25
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170517315) is 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.C[n+]1[c-]c(-c2[c-]c3ccccc3c(C(C)(C)C)c2)c2ccccc2c1.[Ir].

What is the InChIKey of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is GOMMIIKQYJKZIU-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H22N.C13H24O2.Ir/c1-24(2,3)23-14-19(13-17-9-5-8-12-21(17)23)22-16-25(4)15-18-10-6-7-11-20(18)22;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-12,14-15H,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 729.00 g/mol, XLogP of 9.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methyl-3H-isoquinolin-2-ium-3-ide;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170517315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).