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

C55H77IrN2OS- — CID 161374722

IUPAC2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C31H32.C15H23NO.C9H6NS.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;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-7H;;8*1H/q;;-1;;;;;;;;;/b;16-11+;;;;;;;;;;
InChIKeyNXYMDZQPHKVVPD-UKHOYWINSA-N
MW1006.52 g/mol
LogP17.02
Rot. Bonds15

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

2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 161374722) has the molecular formula C55H77IrN2OS- and a molecular weight of 1006.52 g/mol. Its IUPAC name is 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine.

Molecular Properties

Compound Name2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine
PubChem CID161374722
Molecular FormulaC55H77IrN2OS-
Molecular Weight1006.52 g/mol
Exact Mass1006.54
IUPAC Name2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine
SMILESC=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C31H32.C15H23NO.C9H6NS.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;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-7H;;8*1H/q;;-1;;;;;;;;;/b;16-11+;;;;;;;;;;
InChIKeyNXYMDZQPHKVVPD-UKHOYWINSA-N
XLogP17.02
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001006.52
LogP ≤ 517.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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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-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine?
The IUPAC name of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine (CID 161374722) is 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine.
What is the SMILES notation for 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine?
The canonical SMILES for 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine is C=C=C=C=C=C=C=CC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(C)cc21.CCCCCC/N=C/c1cc(C)cc(C)c1O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[Ir].[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine?
The InChIKey is NXYMDZQPHKVVPD-UKHOYWINSA-N. The full InChI is InChI=1S/C31H32.C15H23NO.C9H6NS.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;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;;;;;/h17-21,23-24H,1,6,8,10,12,14,16,22H2,2-4H3;9-11,17H,4-8H2,1-3H3;1-4,6-7H;;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-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine?
2,7-dimethyl-9-octa-1,2,3,4,5,6,7-heptaenyl-9-octylfluorene;2-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine has a molecular weight of 1006.52 g/mol, XLogP of 17.02, 15 rotatable bonds, 1 hydrogen bond donors, and 4 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-(hexyliminomethyl)-4,6-dimethylphenol;iridium;molecular hydrogen;2-(3H-thiophen-3-id-2-yl)pyridine is sourced from PubChem (CID 161374722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).