CID 21348497

C77H97MnN7O8S4 — CID 21348497

IUPAC—
SMILESCCC(C)(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCC(C)(CC)CC)cc5)c5ccc2[cH-]5)C=C4)C=C3)cc1.[Mn+2]
InChIInChI=1S/C77H97N7O8S4.Mn/c1-13-74(9,14-2)45-49-78-93(85,86)60-31-23-54(24-32-60)70-58-21-22-59(53-58)71(55-25-33-61(34-26-55)94(87,88)79-50-46-75(10,15-3)16-4)65-40-42-67(83-65)73(57-29-37-63(38-30-57)96(91,92)81-52-48-77(12,19-7)20-8)69-44-43-68(84-69)72(66-41-39-64(70)82-66)56-27-35-62(36-28-56)95(89,90)80-51-47-76(11,17-5)18-6;/h21-44,53,78-81H,13-20,45-52H2,1-12H3;/q-2;+2/b70-58-,70-64-,71-59-,71-65-,72-66-,72-68-,73-67-,73-69-;
InChIKeyFKCZIVHMLVLURL-AFBRLNQXSA-N
MW1431.87 g/mol
LogP17.32
Rot. Bonds32

About CID 21348497

CID 21348497 (PubChem CID 21348497) has the molecular formula C77H97MnN7O8S4 and a molecular weight of 1431.87 g/mol.

Molecular Properties

Compound NameCID 21348497
PubChem CID21348497
Molecular FormulaC77H97MnN7O8S4
Molecular Weight1431.87 g/mol
Exact Mass1430.57
IUPAC Name—
SMILESCCC(C)(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCC(C)(CC)CC)cc5)c5ccc2[cH-]5)C=C4)C=C3)cc1.[Mn+2]
InChIInChI=1S/C77H97N7O8S4.Mn/c1-13-74(9,14-2)45-49-78-93(85,86)60-31-23-54(24-32-60)70-58-21-22-59(53-58)71(55-25-33-61(34-26-55)94(87,88)79-50-46-75(10,15-3)16-4)65-40-42-67(83-65)73(57-29-37-63(38-30-57)96(91,92)81-52-48-77(12,19-7)20-8)69-44-43-68(84-69)72(66-41-39-64(70)82-66)56-27-35-62(36-28-56)95(89,90)80-51-47-76(11,17-5)18-6;/h21-44,53,78-81H,13-20,45-52H2,1-12H3;/q-2;+2/b70-58-,70-64-,71-59-,71-65-,72-66-,72-68-,73-67-,73-69-;
InChIKeyFKCZIVHMLVLURL-AFBRLNQXSA-N
XLogP17.32
TPSA224.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001431.87
LogP ≤ 517.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(diethylamino)ethyl]-4-[10,15,20-tris[4-[2-(diethylamino)ethylsulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide;iron(2+);propan-2-ol
CID 59896101
2-[[3-[10-[3-[2-[diethyl(methyl)azaniumyl]ethylsulfamoyl]-2,4,6-trimethylphenyl]-15,20-bis[3-[(3-ethyl-3-methylpentyl)sulfamoyl]-2,4,6-trimethylphenyl]porphyrin-21,23-diid-5-yl]-2,4,6-trimethylphenyl]sulfonylamino]ethyl-diethyl-methylazanium;manganese(2+)
CID 21348506
palladium(2+);4-[10,15,20-tris(4-sulfophenyl)porphyrin-22,24-diid-5-yl]benzenesulfonic acid
CID 503043
osmium(2+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 10213009
copper N,N-bis(2-ethoxyethyl)-4-[10,15,20-tris[4-[bis(2-ethoxyethyl)sulfamoyl]phenyl]porphyrin-22,24-diid-5-yl]benzenesulfonamide
CID 59185037
palladium(2+);5,10,15,20-tetraphenylporphyrin-22,24-diide
CID 58273727
ethanol;rhodium(3+);5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide
CID 71524389
manganese(3+);4-[10,15,20-tris(4-carboxyphenyl)porphyrin-22,24-diid-5-yl]benzoic acid;chloride
CID 16667712
zinc 5-ethenyl-10,15,20-tris(4-methylphenyl)porphyrin-22,24-diide
CID 11250914
copper 5,10,15,20-tetrakis(4-methoxyphenyl)porphyrin-22,24-diide
CID 4040225
iron(2+);methyl 4-[10,15,20-tris(4-methoxycarbonylphenyl)porphyrin-22,24-diid-5-yl]benzoate
CID 3915024
nickel(2+);5,10,15,20-tetrakis(4-chlorophenyl)porphyrin-22,24-diide
CID 12073187

Frequently Asked Questions

What is the IUPAC name of CID 21348497?
The IUPAC name of CID 21348497 (CID 21348497) is not available.
What is the SMILES notation for CID 21348497?
The canonical SMILES for CID 21348497 is CCC(C)(CC)CCNS(=O)(=O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4ccc([n-]4)c(-c4ccc(S(=O)(=O)NCCC(C)(CC)CC)cc4)c4nc(c(-c5ccc(S(=O)(=O)NCCC(C)(CC)CC)cc5)c5ccc2[cH-]5)C=C4)C=C3)cc1.[Mn+2].
What is the InChIKey of CID 21348497?
The InChIKey is FKCZIVHMLVLURL-AFBRLNQXSA-N. The full InChI is InChI=1S/C77H97N7O8S4.Mn/c1-13-74(9,14-2)45-49-78-93(85,86)60-31-23-54(24-32-60)70-58-21-22-59(53-58)71(55-25-33-61(34-26-55)94(87,88)79-50-46-75(10,15-3)16-4)65-40-42-67(83-65)73(57-29-37-63(38-30-57)96(91,92)81-52-48-77(12,19-7)20-8)69-44-43-68(84-69)72(66-41-39-64(70)82-66)56-27-35-62(36-28-56)95(89,90)80-51-47-76(11,17-5)18-6;/h21-44,53,78-81H,13-20,45-52H2,1-12H3;/q-2;+2/b70-58-,70-64-,71-59-,71-65-,72-66-,72-68-,73-67-,73-69-;.
What are the key properties of CID 21348497?
CID 21348497 has a molecular weight of 1431.87 g/mol, XLogP of 17.32, 32 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21348497 is sourced from PubChem (CID 21348497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).