4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C34H41IrN2O2- — CID 162693317

About 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162693317) has the molecular formula C34H41IrN2O2- and a molecular weight of 701.93 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 162693317
• Molecular Formula: C34H41IrN2O2-
• Molecular Weight: 701.93 g/mol
• Exact Mass: 702.28
• IUPAC Name: 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• SMILES: CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncnc3c2cc(C)c2ccccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C21H17N2.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)20-19-11-15(3)17-6-4-5-7-18(17)21(19)23-12-22-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-9,11-12H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: DERKVDVNBJVIGL-MEILSSRFSA-N
• XLogP: 9.04
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.93
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162693317) is 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.Cc1[c-]c(-c2ncnc3c2cc(C)c2ccccc23)cc(C)c1.[Ir].

What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is DERKVDVNBJVIGL-MEILSSRFSA-N. The full InChI is InChI=1S/C21H17N2.C13H24O2.Ir/c1-13-8-14(2)10-16(9-13)20-19-11-15(3)17-6-4-5-7-18(17)21(19)23-12-22-20;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h4-9,11-12H,1-3H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.

What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 701.93 g/mol, XLogP of 9.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162693317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).