(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane

C44H51BiIrNO2- — CID 164733499

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane (PubChem CID 164733499) has the molecular formula C44H51BiIrNO2- and a molecular weight of 1027.09 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
• PubChem CID: 164733499
• Molecular Formula: C44H51BiIrNO2-
• Molecular Weight: 1027.09 g/mol
• Exact Mass: 1027.34
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc([Bi](c2ccccc2)c2ccccc2)c1.[Ir]
• InChI: InChI=1S/C19H17N.C13H24O2.2C6H5.Bi.Ir/c1-13(2)15-7-8-18-16(12-15)9-10-20-19(18)17-6-4-5-14(3)11-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-2-4-6-5-3-1;;/h5-10,12-13H,1-3H3;9-11,14H,5-8H2,1-4H3;2*1-5H;;/q-1;;;;;/b;12-9-
• InChIKey: RGINMGRIPLSIDW-WNCSPTOFSA-N
• XLogP: 9.52
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.09
LogP ≤ 5	9.52
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane (CID 164733499) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc([Bi](c2ccccc2)c2ccccc2)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane?

The InChIKey is RGINMGRIPLSIDW-WNCSPTOFSA-N. The full InChI is InChI=1S/C19H17N.C13H24O2.2C6H5.Bi.Ir/c1-13(2)15-7-8-18-16(12-15)9-10-20-19(18)17-6-4-5-14(3)11-17;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;2*1-2-4-6-5-3-1;;/h5-10,12-13H,1-3H3;9-11,14H,5-8H2,1-4H3;2*1-5H;;/q-1;;;;;/b;12-9-;;;;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane has a molecular weight of 1027.09 g/mol, XLogP of 9.52, 12 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;iridium;[3-methyl-5-(6-propan-2-ylisoquinolin-1-yl)benzene-4-id-1-yl]-diphenylbismuthane is sourced from PubChem (CID 164733499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).