2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen

C57H78FIrN2O- — CID 159387837

IUPAC2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.Fc1c[c-]c(-c2ccccn2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir]
InChIInChI=1S/C31H32.C15H23NO.C11H7FN.Ir.8H2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-8H;;8*1H/q;;-1;;;;;;;;;/b;16-11+;;;;;;;;;;
InChIKeyDQWBRJOPPNTVEF-UKHOYWINSA-N
MW1018.48 g/mol
LogP17.10
Rot. Bonds15

About 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen

2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen (PubChem CID 159387837) has the molecular formula C57H78FIrN2O- and a molecular weight of 1018.48 g/mol. Its IUPAC name is 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen.

Molecular Properties

Compound Name2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen
PubChem CID159387837
Molecular FormulaC57H78FIrN2O-
Molecular Weight1018.48 g/mol
Exact Mass1018.57
IUPAC Name2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.Fc1c[c-]c(-c2ccccn2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir]
InChIInChI=1S/C31H32.C15H23NO.C11H7FN.Ir.8H2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-8H;;8*1H/q;;-1;;;;;;;;;/b;16-11+;;;;;;;;;;
InChIKeyDQWBRJOPPNTVEF-UKHOYWINSA-N
XLogP17.10
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.48
LogP ≤ 517.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S)-10-methyl-8-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-4(9),5,7,14(19),15,17-hexaen-17-ol
CID 44403838
(8R,9S,13S,14S,16R,17S)-13-methyl-16-(pyridin-2-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11624744
(8R,9S,13S,14S,16E,17S)-13-methyl-16-(pyridin-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 53317234
(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
2,6-ditert-butyl-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135760626
2,6-ditert-butyl-4-[(Z)-2-pyridin-2-ylethenyl]phenol
CID 136076420
4-(2-pyridin-4-yl-5H-indeno[1,2-b]pyridin-4-yl)phenol
CID 137303084
4-(7-Benzylisoquinolin-1-yl)phenol
CID 172458436
4-[(E)-2-[2-(4-tert-butylphenyl)-1-methyl-5-(2-methylphenyl)pyridin-1-ium-4-yl]ethenyl]phenol iodide
CID 177654984
(13S,16E,17S)-13-methyl-16-(pyridin-2-ylmethylidene)-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 44407498
4-[(E)-2-[2-(4-tert-butylphenyl)-1-methyl-5-phenylpyridin-1-ium-4-yl]ethenyl]phenol iodide
CID 177653147
(S)-3,3'-Di(pyridin-2-yl)-[1,1'-binapthalene]-2,2'-diol
CID 135481002

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen?
The IUPAC name of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen (CID 159387837) is 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen.
What is the SMILES notation for 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen?
The canonical SMILES for 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.Fc1c[c-]c(-c2ccccn2)cc1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].
What is the InChIKey of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen?
The InChIKey is DQWBRJOPPNTVEF-UKHOYWINSA-N. The full InChI is InChI=1S/C31H32.C15H23NO.C11H7FN.Ir.8H2/c1-5-7-9-11-13-15-21-31(22-16-14-12-10-8-6-2)29-23-25(3)17-19-27(29)28-20-18-26(4)24-30(28)31;1-4-5-6-7-8-16-11-14-10-12(2)9-13(3)15(14)17;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-8H;;8*1H/q;;-1;;;;;;;;;/b;16-11+;;;;;;;;;;.
What are the key properties of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen?
2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen has a molecular weight of 1018.48 g/mol, XLogP of 17.10, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(4-fluorobenzene-6-id-1-yl)pyridine;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen is sourced from PubChem (CID 159387837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).