2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

C55H78IrNO2- — CID 154599320

About 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (PubChem CID 154599320) has the molecular formula C55H78IrNO2- and a molecular weight of 977.45 g/mol. Its IUPAC name is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• PubChem CID: 154599320
• Molecular Formula: C55H78IrNO2-
• Molecular Weight: 977.45 g/mol
• Exact Mass: 977.57
• IUPAC Name: 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
• SMILES: CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir]
• InChI: InChI=1S/C38H46N.C17H32O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-
• InChIKey: ALUFXIFXZUELRF-XQKBYGRFSA-N
• XLogP: 15.87
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.45
LogP ≤ 5	15.87
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 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The IUPAC name of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium (CID 154599320) is 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium.

What is the SMILES notation for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The canonical SMILES for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is CC(C)C(C(=O)/C=C(\O)C(C(C)C)C(C)C)C(C)C.Cc1cc(C)c2c(C3CCC4(CC3)CCC(C)(C)CC4)cc(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nc2c1.[Ir].

What is the InChIKey of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

The InChIKey is ALUFXIFXZUELRF-XQKBYGRFSA-N. The full InChI is InChI=1S/C38H46N.C17H32O2.Ir/c1-25-20-26(2)35-31(27-12-14-38(15-13-27)18-16-37(6,7)17-19-38)24-33(39-34(35)21-25)29-22-28-10-8-9-11-30(28)32(23-29)36(3,4)5;1-10(2)16(11(3)4)14(18)9-15(19)17(12(5)6)13(7)8;/h8-11,20-21,23-24,27H,12-19H2,1-7H3;9-13,16-18H,1-8H3;/q-1;;/b;14-9-;.

What are the key properties of 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium?

2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium has a molecular weight of 977.45 g/mol, XLogP of 15.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(3,3-dimethylspiro[5.5]undecan-9-yl)-5,7-dimethylquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium is sourced from PubChem (CID 154599320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).