copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide

C30H32CuN4 — CID 134915764

IUPACcopper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5C)C(CC)=C4C)c(CC)c3C.[Cu+2]
InChIInChI=1S/C30H32N4.Cu/c1-8-21-17(5)25-14-26-18(6)23(10-3)30(33-26)15-27-19(7)22(9-2)29(34-27)13-24-16(4)11-20(31-24)12-28(21)32-25;/h11-15H,8-10H2,1-7H3;/q-2;+2/b20-12-,24-13-,25-14-,26-14-,27-15-,28-12-,29-13-,30-15-;
InChIKeyVOKWIRHHEVUMBL-QWDQWIHHSA-N
MW512.16 g/mol
LogP7.43
Rot. Bonds3

About copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide

copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide (PubChem CID 134915764) has the molecular formula C30H32CuN4 and a molecular weight of 512.16 g/mol. Its IUPAC name is copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide.

Molecular Properties

Compound Namecopper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide
PubChem CID134915764
Molecular FormulaC30H32CuN4
Molecular Weight512.16 g/mol
Exact Mass511.19
IUPAC Namecopper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide
SMILESCCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5C)C(CC)=C4C)c(CC)c3C.[Cu+2]
InChIInChI=1S/C30H32N4.Cu/c1-8-21-17(5)25-14-26-18(6)23(10-3)30(33-26)15-27-19(7)22(9-2)29(34-27)13-24-16(4)11-20(31-24)12-28(21)32-25;/h11-15H,8-10H2,1-7H3;/q-2;+2/b20-12-,24-13-,25-14-,26-14-,27-15-,28-12-,29-13-,30-15-;
InChIKeyVOKWIRHHEVUMBL-QWDQWIHHSA-N
XLogP7.43
TPSA53.98 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.16
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

copper 2,18-diethyl-3,7,8,12,13,17-hexamethylporphyrin-22,24-diide
CID 10625564
dicopper;2,7,12,17-tetraethyl-3,8,13,18-tetramethyl-5-[2-(2,7,12,17-tetraethyl-3,8,13,18-tetramethylporphyrin-21,23-diid-5-yl)ethyl]porphyrin-21,23-diide
CID 10855214
nickel(2+);4,10,14-triethyl-5,9,15-trimethyl-34,36-diaza-33,35-diazanidaoctacyclo[16.14.1.13,6.18,11.113,16.019,32.020,25.026,31]hexatriaconta-1(32),2,4,6(36),7,9,11,13(34),14,16,18,20,22,24,26,28,30-heptadecaene
CID 10817925
zinc 2,7-diethyl-3,8,12,18-tetramethyl-13,17-bis(3-methylbut-3-enyl)porphyrin-22,24-diide
CID 11039412
3-[18-(3-acetyloxypropyl)-7,12-diethyl-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propyl acetate;cobalt(2+)
CID 59921652
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(4+)
CID 172547960
zinc 2-anthracen-9-yl-7,12,17-triethyl-3,8,13,18-tetramethylporphyrin-21,23-diide
CID 57375379
zinc ethyl 3-[18-(3-ethoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 3777771
2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;platinum(2+)
CID 636283
zinc 3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,15,17-pentamethylporphyrin-22,24-diid-2-yl]propanoic acid
CID 59972114
iron(2+);methyl 3-[18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 171040619
copper methyl 3-[7,12-diethyl-15-(hydroxymethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate
CID 10259067

Frequently Asked Questions

What is the IUPAC name of copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide?
The IUPAC name of copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide (CID 134915764) is copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide.
What is the SMILES notation for copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide?
The canonical SMILES for copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide is CCC1=C(C)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)cc5C)C(CC)=C4C)c(CC)c3C.[Cu+2].
What is the InChIKey of copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide?
The InChIKey is VOKWIRHHEVUMBL-QWDQWIHHSA-N. The full InChI is InChI=1S/C30H32N4.Cu/c1-8-21-17(5)25-14-26-18(6)23(10-3)30(33-26)15-27-19(7)22(9-2)29(34-27)13-24-16(4)11-20(31-24)12-28(21)32-25;/h11-15H,8-10H2,1-7H3;/q-2;+2/b20-12-,24-13-,25-14-,26-14-,27-15-,28-12-,29-13-,30-15-;.
What are the key properties of copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide?
copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide has a molecular weight of 512.16 g/mol, XLogP of 7.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper 2,8,13-triethyl-3,7,12,17-tetramethylporphyrin-22,24-diide is sourced from PubChem (CID 134915764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).