2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

C55H53F3IrNO3- — CID 168811646

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (PubChem CID 168811646) has the molecular formula C55H53F3IrNO3- and a molecular weight of 1025.24 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• PubChem CID: 168811646
• Molecular Formula: C55H53F3IrNO3-
• Molecular Weight: 1025.24 g/mol
• Exact Mass: 1025.36
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc4c(o3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir]
• InChI: InChI=1S/C42H29F3NO.C13H24O2.Ir/c1-41(2,3)36-21-26(20-25-12-4-5-13-27(25)36)38-22-35(37(24-46-38)42(43,44)45)39-23-34-32-18-9-8-16-30(32)28-14-6-7-15-29(28)31-17-10-11-19-33(31)40(34)47-39;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-19,21-24H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b30-28-,31-29-,34-32-,40-33+;12-9-
• InChIKey: MYIMUIRRKIBMGI-FRWWEUACSA-N
• XLogP: 16.13
• TPSA: 63.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.24
LogP ≤ 5	16.13
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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium (CID 168811646) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is CC(C)(C)c1cc(-c2cc(-c3cc4c(o3)-c3ccccc3-c3ccccc3-c3ccccc3-4)c(C(F)(F)F)cn2)[c-]c2ccccc12.CCC(CC)C(=O)/C=C(\O)C(CC)CC.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

The InChIKey is MYIMUIRRKIBMGI-FRWWEUACSA-N. The full InChI is InChI=1S/C42H29F3NO.C13H24O2.Ir/c1-41(2,3)36-21-26(20-25-12-4-5-13-27(25)36)38-22-35(37(24-46-38)42(43,44)45)39-23-34-32-18-9-8-16-30(32)28-14-6-7-15-29(28)31-17-10-11-19-33(31)40(34)47-39;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h4-19,21-24H,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b30-28-,31-29-,34-32-,40-33+;12-9-;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium has a molecular weight of 1025.24 g/mol, XLogP of 16.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3-oxapentacyclo[17.4.0.02,6.07,12.013,18]tricosa-1(23),2(6),4,7,9,11,13,15,17,19,21-undecaen-4-yl)-5-(trifluoromethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 168811646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).