copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

C79H98Cl6CuN4 — CID 139114699

IUPACcopper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCC(C)Cc1c2[n-]c(c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+]2c1ccccc1.ClCCl.ClCCl.ClCCl.[Cu]
InChIInChI=1S/C76H92N4.3CH2Cl2.Cu/c1-45(2)37-57-58(38-46(3)4)70-66(54-31-23-18-24-32-54)72-61(41-49(9)10)62(42-50(11)12)74(79-72)68(56-35-27-20-28-36-56)76-64(44-52(15)16)63(43-51(13)14)75(80-76)67(55-33-25-19-26-34-55)73-60(40-48(7)8)59(39-47(5)6)71(78-73)65(69(57)77-70)53-29-21-17-22-30-53;3*2-1-3;/h17-36,45-52H,37-44H2,1-16H3;3*1H2;
InChIKeyLISWVWHGVCYPMN-UHFFFAOYSA-N
MW1379.94 g/mol
LogP21.76
Rot. Bonds20

About copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide

copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (PubChem CID 139114699) has the molecular formula C79H98Cl6CuN4 and a molecular weight of 1379.94 g/mol. Its IUPAC name is copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.

Molecular Properties

Compound Namecopper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
PubChem CID139114699
Molecular FormulaC79H98Cl6CuN4
Molecular Weight1379.94 g/mol
Exact Mass1375.52
IUPAC Namecopper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
SMILESCC(C)Cc1c2[n-]c(c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+]2c1ccccc1.ClCCl.ClCCl.ClCCl.[Cu]
InChIInChI=1S/C76H92N4.3CH2Cl2.Cu/c1-45(2)37-57-58(38-46(3)4)70-66(54-31-23-18-24-32-54)72-61(41-49(9)10)62(42-50(11)12)74(79-72)68(56-35-27-20-28-36-56)76-64(44-52(15)16)63(43-51(13)14)75(80-76)67(55-33-25-19-26-34-55)73-60(40-48(7)8)59(39-47(5)6)71(78-73)65(69(57)77-70)53-29-21-17-22-30-53;3*2-1-3;/h17-36,45-52H,37-44H2,1-16H3;3*1H2;
InChIKeyLISWVWHGVCYPMN-UHFFFAOYSA-N
XLogP21.76
TPSA56.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001379.94
LogP ≤ 521.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide with MolForge

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Related Compounds

Cobalt;2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetrakis[4-(trifluoromethyl)phenyl]porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139142125
Copper;5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)porphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide
CID 139040016
Vanadyl mesopentafluorophenylporphyrine
CID 139056325
[tetrakis(4-iodophenyl)porphyrinato]zinc(II)
CID 139060176
Bis(acetonitrile);2,3,5,7,8,10,12,13,15,17,18,20-dodecakis-phenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide;ZINC
CID 139066839
(dimethylformamide)(tetraphenylporphyrinato)zinc(II)
CID 139068876
(Dimethylacetamide)(tetraphenylporphyrinato)zinc(II)
CID 139070307
(2,3,5,10,12,13,15,20-Octaaphenylporphinato)copper(II) 1,1,2,2-tetrachloroethane solvate
CID 139074335
(Nitrato-kappaO)oxido(tetraphenylporphyrinato-kappa^4^N)molybdenum(V) benzene solvate
CID 139075358
meso-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc
CID 139080870
(5,10,15,20-tetraphenylporphyrinato-kappa^4^N)zinc (18-crown-6)
CID 139085855
Copper 5,15-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-10,20-diphenylporphyrin-10,20-diylium-21,22,23,24-tetraide
CID 139122300

Frequently Asked Questions

What is the IUPAC name of copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The IUPAC name of copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide (CID 139114699) is copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide.
What is the SMILES notation for copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The canonical SMILES for copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is CC(C)Cc1c2[n-]c(c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+](c1ccccc1)c1[n-]c(c(CC(C)C)c1CC(C)C)[C+]2c1ccccc1.ClCCl.ClCCl.ClCCl.[Cu].
What is the InChIKey of copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
The InChIKey is LISWVWHGVCYPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92N4.3CH2Cl2.Cu/c1-45(2)37-57-58(38-46(3)4)70-66(54-31-23-18-24-32-54)72-61(41-49(9)10)62(42-50(11)12)74(79-72)68(56-35-27-20-28-36-56)76-64(44-52(15)16)63(43-51(13)14)75(80-76)67(55-33-25-19-26-34-55)73-60(40-48(7)8)59(39-47(5)6)71(78-73)65(69(57)77-70)53-29-21-17-22-30-53;3*2-1-3;/h17-36,45-52H,37-44H2,1-16H3;3*1H2;.
What are the key properties of copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide?
copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide has a molecular weight of 1379.94 g/mol, XLogP of 21.76, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for copper;tris(dichloromethane);2,3,7,8,12,13,17,18-octakis(2-methylpropyl)-5,10,15,20-tetraphenylporphyrin-5,10,15,20-tetraylium-21,22,23,24-tetraide is sourced from PubChem (CID 139114699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).