[(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium

C118H95IrN2O3- — CID 59027615

About [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium

[(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium (PubChem CID 59027615) has the molecular formula C118H95IrN2O3- and a molecular weight of 1781.29 g/mol. Its IUPAC name is [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium.

Molecular Properties

• Compound Name: [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
• PubChem CID: 59027615
• Molecular Formula: C118H95IrN2O3-
• Molecular Weight: 1781.29 g/mol
• Exact Mass: 1780.70
• IUPAC Name: [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium
• SMILES: CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(/C)O)Oc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c1.[Ir]
• InChI: InChI=1S/C70H58O3.2C24H18N.Ir/c1-40(71)30-66(72)73-49-32-47(45-22-28-56-54-26-20-43(36-62(54)69(6,7)64(56)38-45)41-18-24-52-50-14-10-12-16-58(50)67(2,3)60(52)34-41)31-48(33-49)46-23-29-57-55-27-21-44(37-63(55)70(8,9)65(57)39-46)42-19-25-53-51-15-11-13-17-59(51)68(4,5)61(53)35-42;2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;/h10-39,71H,1-9H3;2*3-10,12-15H,1-2H3;/q;2*-1;/p+1/b40-30-
• InChIKey: JEUZXJLLNLUUED-CYRODKAVSA-O
• XLogP: 29.94
• TPSA: 76.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1781.29
LogP ≤ 5	29.94
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': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?

The IUPAC name of [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium (CID 59027615) is [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium.

What is the SMILES notation for [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?

The canonical SMILES for [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium is CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.[H]/[O+]=C(/C=C(/C)O)Oc1cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)cc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)ccc2-3)c1.[Ir].

What is the InChIKey of [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?

The InChIKey is JEUZXJLLNLUUED-CYRODKAVSA-O. The full InChI is InChI=1S/C70H58O3.2C24H18N.Ir/c1-40(71)30-66(72)73-49-32-47(45-22-28-56-54-26-20-43(36-62(54)69(6,7)64(56)38-45)41-18-24-52-50-14-10-12-16-58(50)67(2,3)60(52)34-41)31-48(33-49)46-23-29-57-55-27-21-44(37-63(55)70(8,9)65(57)39-46)42-19-25-53-51-15-11-13-17-59(51)68(4,5)61(53)35-42;2*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;/h10-39,71H,1-9H3;2*3-10,12-15H,1-2H3;/q;2*-1;/p+1/b40-30-;;;.

What are the key properties of [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium?

[(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium has a molecular weight of 1781.29 g/mol, XLogP of 29.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1-[3,5-bis[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenoxy]-3-hydroxybut-2-enylidene]oxidanium;bis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);iridium is sourced from PubChem (CID 59027615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).