4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium

C40H45IrNO2 — CID 162470318

About 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium

4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium (PubChem CID 162470318) has the molecular formula C40H45IrNO2 and a molecular weight of 764.02 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium.

Molecular Properties

• Compound Name: 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
• PubChem CID: 162470318
• Molecular Formula: C40H45IrNO2
• Molecular Weight: 764.02 g/mol
• Exact Mass: 764.31
• IUPAC Name: 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium
• SMILES: CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4c3ccc3ccccc34)c2)cc1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir]
• InChI: InChI=1S/C29H24N.C11H20O2.Ir/c1-29(2,3)24-14-11-20(12-15-24)22-8-6-9-23(19-22)28-27-16-13-21-7-4-5-10-25(21)26(27)17-18-30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-8,10-19H,1-3H3;7,12H,1-6H3;/q-1;;/p+1/b;8-7-
• InChIKey: WHGAXEOQTMGIAL-HXIBTQJOSA-O
• XLogP: 10.88
• TPSA: 54.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.02
LogP ≤ 5	10.88
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': '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 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The IUPAC name of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium (CID 162470318) is 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium.

What is the SMILES notation for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The canonical SMILES for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium is CC(C)(C)c1ccc(-c2cc[c-]c(-c3nccc4c3ccc3ccccc34)c2)cc1.[H]/[O+]=C(/C=C(\O)C(C)(C)C)C(C)(C)C.[Ir].

What is the InChIKey of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

The InChIKey is WHGAXEOQTMGIAL-HXIBTQJOSA-O. The full InChI is InChI=1S/C29H24N.C11H20O2.Ir/c1-29(2,3)24-14-11-20(12-15-24)22-8-6-9-23(19-22)28-27-16-13-21-7-4-5-10-25(21)26(27)17-18-30-28;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-8,10-19H,1-3H3;7,12H,1-6H3;/q-1;;/p+1/b;8-7-;.

What are the key properties of 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium?

4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium has a molecular weight of 764.02 g/mol, XLogP of 10.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-tert-butylphenyl)benzene-6-id-1-yl]benzo[f]isoquinoline;[(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-ylidene]oxidanium;iridium is sourced from PubChem (CID 162470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).