1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C49H60F3IrN2O2- — CID 170545679

About 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 170545679) has the molecular formula C49H60F3IrN2O2- and a molecular weight of 958.24 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 170545679
• Molecular Formula: C49H60F3IrN2O2-
• Molecular Weight: 958.24 g/mol
• Exact Mass: 958.42
• IUPAC Name: 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC1(C)C(c2ccc(CC(C)(C)C(F)(F)F)cn2)=Cc2ccnc(-c3[c-]c4ccccc4c(C4CCCCC4)c3)c21.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C36H36F3N2.C13H24O2.Ir/c1-34(2,36(37,38)39)21-23-14-15-31(41-22-23)30-20-26-16-17-40-33(32(26)35(30,3)4)27-18-25-12-8-9-13-28(25)29(19-27)24-10-6-5-7-11-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,12-17,19-20,22,24H,5-7,10-11,21H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: CFLWVPPWSSETBF-DZTQYQPZSA-N
• XLogP: 13.97
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.24
LogP ≤ 5	13.97
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 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 170545679) is 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC1(C)C(c2ccc(CC(C)(C)C(F)(F)F)cn2)=Cc2ccnc(-c3[c-]c4ccccc4c(C4CCCCC4)c3)c21.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is CFLWVPPWSSETBF-DZTQYQPZSA-N. The full InChI is InChI=1S/C36H36F3N2.C13H24O2.Ir/c1-34(2,36(37,38)39)21-23-14-15-31(41-22-23)30-20-26-16-17-40-33(32(26)35(30,3)4)27-18-25-12-8-9-13-28(25)29(19-27)24-10-6-5-7-11-24;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8-9,12-17,19-20,22,24H,5-7,10-11,21H2,1-4H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 958.24 g/mol, XLogP of 13.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-7,7-dimethyl-6-[5-(3,3,3-trifluoro-2,2-dimethylpropyl)-2-pyridinyl]cyclopenta[c]pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 170545679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).