(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium

C42H42IrNO3- — CID 167354504

About (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium (PubChem CID 167354504) has the molecular formula C42H42IrNO3- and a molecular weight of 801.02 g/mol. Its IUPAC name is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium.

Molecular Properties

• Compound Name: (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
• PubChem CID: 167354504
• Molecular Formula: C42H42IrNO3-
• Molecular Weight: 801.02 g/mol
• Exact Mass: 801.28
• IUPAC Name: (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium
• SMILES: Cc1cc2nc(-c3[c-]ccc4ccccc34)c3oc4ccccc4c3c2cc1C.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir]
• InChI: InChI=1S/C27H18NO.C15H24O2.Ir/c1-16-14-22-23(15-17(16)2)28-26(20-12-7-9-18-8-3-4-10-19(18)20)27-25(22)21-11-5-6-13-24(21)29-27;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3-11,13-15H,1-2H3;11-13,16H,1-10H2;/q-1;;/b;14-11-
• InChIKey: QMMNBYPWFAAFRC-CKWHXWLXSA-N
• XLogP: 11.53
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.02
LogP ≤ 5	11.53
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'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The IUPAC name of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium (CID 167354504) is (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium.

What is the SMILES notation for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The canonical SMILES for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium is Cc1cc2nc(-c3[c-]ccc4ccccc34)c3oc4ccccc4c3c2cc1C.O=C(/C=C(\O)C1CCCCC1)C1CCCCC1.[Ir].

What is the InChIKey of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

The InChIKey is QMMNBYPWFAAFRC-CKWHXWLXSA-N. The full InChI is InChI=1S/C27H18NO.C15H24O2.Ir/c1-16-14-22-23(15-17(16)2)28-26(20-12-7-9-18-8-3-4-10-19(18)20)27-25(22)21-11-5-6-13-24(21)29-27;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3-11,13-15H,1-2H3;11-13,16H,1-10H2;/q-1;;/b;14-11-;.

What are the key properties of (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium?

(Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium has a molecular weight of 801.02 g/mol, XLogP of 11.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;2,3-dimethyl-6-(2H-naphthalen-2-id-1-yl)-[1]benzofuro[2,3-c]quinoline;iridium is sourced from PubChem (CID 167354504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).