1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C44H49BiIrNO2- — CID 164733301

About 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 164733301) has the molecular formula C44H49BiIrNO2- and a molecular weight of 1025.08 g/mol. Its IUPAC name is 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 164733301
• Molecular Formula: C44H49BiIrNO2-
• Molecular Weight: 1025.08 g/mol
• Exact Mass: 1025.32
• IUPAC Name: 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc([Bi]2c3ccccc3-c3ccccc32)c1.[Ir]
• InChI: InChI=1S/C19H17N.C13H24O2.C12H8.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;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h5-10,12-13H,1-3H3;9-11,14H,5-8H2,1-4H3;1-7,9H;;/q-1;;;;/b;12-9-
• InChIKey: ZMOCIMAMAAAUHT-AJRJZYOCSA-N
• XLogP: 9.50
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.08
LogP ≤ 5	9.50
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 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 164733301) is 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nccc3cc(C(C)C)ccc23)cc([Bi]2c3ccccc3-c3ccccc32)c1.[Ir].

What is the InChIKey of 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is ZMOCIMAMAAAUHT-AJRJZYOCSA-N. The full InChI is InChI=1S/C19H17N.C13H24O2.C12H8.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;1-3-7-11(8-4-1)12-9-5-2-6-10-12;;/h5-10,12-13H,1-3H3;9-11,14H,5-8H2,1-4H3;1-7,9H;;/q-1;;;;/b;12-9-;;;.

What are the key properties of 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1025.08 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-benzo[b][1]benzobismol-5-yl-5-methylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 164733301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).