butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

C58H90IrN8-4 — CID 158061892

IUPACbutane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.CCCC.CCCC.CCCCN1C=CN[CH-]1.CCCCN1C=CN[CH-]1.[Ir]
InChIInChI=1S/C36H44N4.2C7H13N2.2C4H10.Ir/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-3-5-9-6-4-8-7-9;2*1-3-4-2;/h17-20H,9-16H2,1-8H3;2*4,6-8H,2-3,5H2,1H3;2*3-4H2,1-2H3;/q-2;2*-1;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;
InChIKeyLTVRWOHTUSTQOL-VDUIZXOZSA-N
MW1091.63 g/mol
LogP15.46
Rot. Bonds16

About butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (PubChem CID 158061892) has the molecular formula C58H90IrN8-4 and a molecular weight of 1091.63 g/mol. Its IUPAC name is butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.

Molecular Properties

Compound Namebutane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
PubChem CID158061892
Molecular FormulaC58H90IrN8-4
Molecular Weight1091.63 g/mol
Exact Mass1091.69
IUPAC Namebutane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide
SMILESCCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.CCCC.CCCC.CCCCN1C=CN[CH-]1.CCCCN1C=CN[CH-]1.[Ir]
InChIInChI=1S/C36H44N4.2C7H13N2.2C4H10.Ir/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-3-5-9-6-4-8-7-9;2*1-3-4-2;/h17-20H,9-16H2,1-8H3;2*4,6-8H,2-3,5H2,1H3;2*3-4H2,1-2H3;/q-2;2*-1;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;
InChIKeyLTVRWOHTUSTQOL-VDUIZXOZSA-N
XLogP15.46
TPSA84.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.63
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(4+)
CID 172547960
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(2+)
CID 636283
bis(chlororuthenium(2+));bis(2,3,7,8,12,13,17,18-octaethylporphyrin-21,22-diide);hydrate
CID 50921461
CID 59398931
CID 59398931
2,3,7,8,12,13-hexaethyl-17,18-diethynylporphyrin-22,24-diide;platinum(2+)
CID 58084661
2,3,7,8,12,13,17,18-octaethyl-21-methylporphyrin-21-ium-22,24-diide;platinum(2+)
CID 58666241
zinc 2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide-5-carbaldehyde
CID 11966598
N,N-dimethyl-1-(2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diid-5-yl)methanamine;nickel(2+)
CID 11028678
3-methylbutane-1-thiolate;nitroxyl anion;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;ruthenium(4+)
CID 134928607
2,3,7,8,12,13,17,18-octaethyl-21,23-dihydroporphyrin;platinum
CID 154702828
copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
nickel(2+);2,3,7,8,12,13,17,18-octaethyl-5-(2-phenylethynyl)porphyrin-22,24-diide
CID 10818419

Frequently Asked Questions

What is the IUPAC name of butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The IUPAC name of butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide (CID 158061892) is butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide.
What is the SMILES notation for butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The canonical SMILES for butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.CCCC.CCCC.CCCCN1C=CN[CH-]1.CCCCN1C=CN[CH-]1.[Ir].
What is the InChIKey of butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
The InChIKey is LTVRWOHTUSTQOL-VDUIZXOZSA-N. The full InChI is InChI=1S/C36H44N4.2C7H13N2.2C4H10.Ir/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;2*1-2-3-5-9-6-4-8-7-9;2*1-3-4-2;/h17-20H,9-16H2,1-8H3;2*4,6-8H,2-3,5H2,1H3;2*3-4H2,1-2H3;/q-2;2*-1;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;.
What are the key properties of butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide?
butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide has a molecular weight of 1091.63 g/mol, XLogP of 15.46, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(3-butyl-1,2-dihydroimidazol-2-ide);iridium;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide is sourced from PubChem (CID 158061892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).