bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)

C77H76F2Ir2N4O2-2 — CID 135967417

IUPACbis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir]
InChIInChI=1S/C55H62N2O2.2C11H7FN.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-4,6-8H;;/q;2*-1;;/b56-41+,57-42+;;;;
InChIKeyJQVFGMUGBAWFCP-OWLYGWQLSA-N
MW1511.91 g/mol
LogP19.93
Rot. Bonds24

About bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)

bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) (PubChem CID 135967417) has the molecular formula C77H76F2Ir2N4O2-2 and a molecular weight of 1511.91 g/mol. Its IUPAC name is bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium).

Molecular Properties

Compound Namebis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
PubChem CID135967417
Molecular FormulaC77H76F2Ir2N4O2-2
Molecular Weight1511.91 g/mol
Exact Mass1512.52
IUPAC Namebis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir]
InChIInChI=1S/C55H62N2O2.2C11H7FN.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-4,6-8H;;/q;2*-1;;/b56-41+,57-42+;;;;
InChIKeyJQVFGMUGBAWFCP-OWLYGWQLSA-N
XLogP19.93
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001511.91
LogP ≤ 519.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8R,9S,13S,14S,17R)-13-methyl-17-[(E)-2-pyridin-2-ylethenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 57393117
2-(4-pyridin-2-yl-5H-indeno[1,2-b]pyridin-2-yl)phenol
CID 137133265
2-(4-pyridin-3-yl-5H-indeno[1,2-b]pyridin-2-yl)phenol
CID 137133266
2-(4-pyridin-4-yl-5H-indeno[1,2-b]pyridin-2-yl)phenol
CID 137133267
4-(2-pyridin-4-yl-5H-indeno[1,2-b]pyridin-4-yl)phenol
CID 137303084
4-(2-pyridin-3-yl-5H-indeno[1,2-b]pyridin-4-yl)phenol
CID 137316366
(S)-3,3'-Di(pyridin-2-yl)-[1,1'-binapthalene]-2,2'-diol
CID 135481002
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
6-Hydroxy-2,7-dimethyl-4,5-di(pyridin-2-yl)phenanthren-3-yl borodifluoridate
CID 136661086
3-(3-Fluoro-2-pyridinyl)-1-[3-(3-fluoro-2-pyridinyl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 136901811
9,9-Bis[(2-fluoro-4-pyridinyl)methyl]fluoren-2-ol
CID 19606085
6-[9-[3-Hydroxy-4-(2-hydroxy-3-phenanthren-9-ylnaphthalen-1-yl)naphthalen-2-yl]phenanthren-2-yl]-1-[2-hydroxy-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-1-yl]-3-[2-(trifluoromethyl)pyridin-4-yl]naphthalen-2-ol
CID 129180790

Frequently Asked Questions

What is the IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The IUPAC name of bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) (CID 135967417) is bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium).
What is the SMILES notation for bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The canonical SMILES for bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(-c3ccc(O)c(/C=N/CCCCCC)c3)ccc2-c2ccc(-c3ccc(O)c(/C=N/CCCCCC)c3)cc21.Fc1c[c-]c(-c2ccccn2)cc1.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].
What is the InChIKey of bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
The InChIKey is JQVFGMUGBAWFCP-OWLYGWQLSA-N. The full InChI is InChI=1S/C55H62N2O2.2C11H7FN.2Ir/c1-5-9-13-17-19-21-33-55(34-22-20-18-14-10-6-2)51-39-45(43-27-31-53(58)47(37-43)41-56-35-23-15-11-7-3)25-29-49(51)50-30-26-46(40-52(50)55)44-28-32-54(59)48(38-44)42-57-36-24-16-12-8-4;2*12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;/h25-33,37-42,58-59H,1,6-8,10-12,14-16,18,20,22-24,34-36H2,2-4H3;2*1-4,6-8H;;/q;2*-1;;/b56-41+,57-42+;;;;.
What are the key properties of bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium)?
bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) has a molecular weight of 1511.91 g/mol, XLogP of 19.93, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(4-fluorobenzene-6-id-1-yl)pyridine);2-(hexyliminomethyl)-4-[7-[3-(hexyliminomethyl)-4-hydroxyphenyl]-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluoren-2-yl]phenol;bis(iridium) is sourced from PubChem (CID 135967417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).