[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C39H53GeIrN2O2- — CID 162693189

About [4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162693189) has the molecular formula C39H53GeIrN2O2- and a molecular weight of 846.69 g/mol. Its IUPAC name is [4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
• PubChem CID: 162693189
• Molecular Formula: C39H53GeIrN2O2-
• Molecular Weight: 846.69 g/mol
• Exact Mass: 848.30
• IUPAC Name: [4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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(-c2nc(C(C)C)nc3c2ccc2cccc([Ge](C)(C)C)c23)cc(C)c1.[Ir]
• InChI: InChI=1S/C26H29GeN2.C13H24O2.Ir/c1-16(2)26-28-24(20-14-17(3)13-18(4)15-20)21-12-11-19-9-8-10-22(27(5,6)7)23(19)25(21)29-26;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h8-14,16H,1-7H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-
• InChIKey: HAYNRIQMHKWJGG-MEILSSRFSA-N
• XLogP: 10.40
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.69
LogP ≤ 5	10.40
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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162693189) is [4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(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(-c2nc(C(C)C)nc3c2ccc2cccc([Ge](C)(C)C)c23)cc(C)c1.[Ir].

What is the InChIKey of [4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

The InChIKey is HAYNRIQMHKWJGG-MEILSSRFSA-N. The full InChI is InChI=1S/C26H29GeN2.C13H24O2.Ir/c1-16(2)26-28-24(20-14-17(3)13-18(4)15-20)21-12-11-19-9-8-10-22(27(5,6)7)23(19)25(21)29-26;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h8-14,16H,1-7H3;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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?

[4-(3,5-dimethylbenzene-6-id-1-yl)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 846.69 g/mol, XLogP of 10.40, 8 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)-2-propan-2-ylbenzo[h]quinazolin-10-yl]-trimethylgermane;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162693189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).