(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium

C37H47FGeIrNO2- — CID 169078275

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium (PubChem CID 169078275) has the molecular formula C37H47FGeIrNO2- and a molecular weight of 821.61 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
• PubChem CID: 169078275
• Molecular Formula: C37H47FGeIrNO2-
• Molecular Weight: 821.61 g/mol
• Exact Mass: 823.24
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)c([Ge](C)(C)C)ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C24H23FGeN.C13H24O2.Ir/c1-15-12-16(2)14-17(13-15)24-21-7-6-20-18(19(21)10-11-27-24)8-9-22(23(20)25)26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: LRWORBMUXDFISS-DZTQYQPZSA-N
• XLogP: 10.02
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.61
LogP ≤ 5	10.02
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': '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)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium (CID 169078275) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3c2ccc2c(F)c([Ge](C)(C)C)ccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium?

The InChIKey is LRWORBMUXDFISS-DZTQYQPZSA-N. The full InChI is InChI=1S/C24H23FGeN.C13H24O2.Ir/c1-15-12-16(2)14-17(13-15)24-21-7-6-20-18(19(21)10-11-27-24)8-9-22(23(20)25)26(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-13H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium has a molecular weight of 821.61 g/mol, XLogP of 10.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium is sourced from PubChem (CID 169078275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).