[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide

C62H47Cl4N6ORu — CID 139249940

IUPAC[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
SMILESCC1=CC(=Nc2c(C)cccc2C)C=C(C)C1=[N-].CCO.Clc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ru+3]
InChIInChI=1S/C44H24Cl4N4.C16H17N2.C2H6O.Ru/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;1-10-6-5-7-11(2)16(10)18-14-8-12(3)15(17)13(4)9-14;1-2-3;/h1-24H;5-9H,1-4H3;3H,2H2,1H3;/q-2;-1;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyGHFCCAAGZFUJPL-NBICUONBSA-N
MW1134.98 g/mol
LogP17.48
Rot. Bonds5

About [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide

[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide (PubChem CID 139249940) has the molecular formula C62H47Cl4N6ORu and a molecular weight of 1134.98 g/mol. Its IUPAC name is [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide.

Molecular Properties

Compound Name[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
PubChem CID139249940
Molecular FormulaC62H47Cl4N6ORu
Molecular Weight1134.98 g/mol
Exact Mass1133.16
IUPAC Name[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
SMILESCC1=CC(=Nc2c(C)cccc2C)C=C(C)C1=[N-].CCO.Clc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ru+3]
InChIInChI=1S/C44H24Cl4N4.C16H17N2.C2H6O.Ru/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;1-10-6-5-7-11(2)16(10)18-14-8-12(3)15(17)13(4)9-14;1-2-3;/h1-24H;5-9H,1-4H3;3H,2H2,1H3;/q-2;-1;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;
InChIKeyGHFCCAAGZFUJPL-NBICUONBSA-N
XLogP17.48
TPSA108.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.98
LogP ≤ 517.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The IUPAC name of [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide (CID 139249940) is [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide.
What is the SMILES notation for [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The canonical SMILES for [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide is CC1=CC(=Nc2c(C)cccc2C)C=C(C)C1=[N-].CCO.Clc1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([n-]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[n-]5)C=C4)C=C3)cc1.[Ru+3].
What is the InChIKey of [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
The InChIKey is GHFCCAAGZFUJPL-NBICUONBSA-N. The full InChI is InChI=1S/C44H24Cl4N4.C16H17N2.C2H6O.Ru/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;1-10-6-5-7-11(2)16(10)18-14-8-12(3)15(17)13(4)9-14;1-2-3;/h1-24H;5-9H,1-4H3;3H,2H2,1H3;/q-2;-1;;+3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;;;.
What are the key properties of [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide?
[4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide has a molecular weight of 1134.98 g/mol, XLogP of 17.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethylphenyl)imino-2,6-dimethylcyclohexa-2,5-dien-1-ylidene]azanide;ethanol;ruthenium(3+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide is sourced from PubChem (CID 139249940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).