copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

C58H58CuN4O3+2 — CID 175938319

IUPACcopper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCCc1cc(C2OCC(C)(C)CO2)c(CC)cc1-c1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([nH]3)c(-c3ccco3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2.[Cu+2]
InChIInChI=1S/C58H58N4O3.Cu/c1-11-38-29-41(57-64-30-58(9,10)31-65-57)39(12-2)28-40(38)53-42-15-19-46(59-42)55(51-34(5)24-32(3)25-35(51)6)48-21-17-44(61-48)54(50-14-13-23-63-50)45-18-22-49(62-45)56(47-20-16-43(53)60-47)52-36(7)26-33(4)27-37(52)8;/h13-29,57,59,62H,11-12,30-31H2,1-10H3;/q;+2/b53-42-,53-43-,54-44+,54-45+,55-46+,55-48+,56-47+,56-49+;
InChIKeyBZYMXOPYMRKJBE-VQBFWKBGSA-N
MW922.67 g/mol
LogP14.96
Rot. Bonds7

About copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin

copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (PubChem CID 175938319) has the molecular formula C58H58CuN4O3+2 and a molecular weight of 922.67 g/mol. Its IUPAC name is copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Namecopper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
PubChem CID175938319
Molecular FormulaC58H58CuN4O3+2
Molecular Weight922.67 g/mol
Exact Mass921.38
IUPAC Namecopper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
SMILESCCc1cc(C2OCC(C)(C)CO2)c(CC)cc1-c1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([nH]3)c(-c3ccco3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2.[Cu+2]
InChIInChI=1S/C58H58N4O3.Cu/c1-11-38-29-41(57-64-30-58(9,10)31-65-57)39(12-2)28-40(38)53-42-15-19-46(59-42)55(51-34(5)24-32(3)25-35(51)6)48-21-17-44(61-48)54(50-14-13-23-63-50)45-18-22-49(62-45)56(47-20-16-43(53)60-47)52-36(7)26-33(4)27-37(52)8;/h13-29,57,59,62H,11-12,30-31H2,1-10H3;/q;+2/b53-42-,53-43-,54-44+,54-45+,55-46+,55-48+,56-47+,56-49+;
InChIKeyBZYMXOPYMRKJBE-VQBFWKBGSA-N
XLogP14.96
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.67
LogP ≤ 514.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The IUPAC name of copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin (CID 175938319) is copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is CCc1cc(C2OCC(C)(C)CO2)c(CC)cc1-c1c2nc(c(-c3c(C)cc(C)cc3C)c3ccc([nH]3)c(-c3ccco3)c3nc(c(-c4c(C)cc(C)cc4C)c4ccc1[nH]4)C=C3)C=C2.[Cu+2].
What is the InChIKey of copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
The InChIKey is BZYMXOPYMRKJBE-VQBFWKBGSA-N. The full InChI is InChI=1S/C58H58N4O3.Cu/c1-11-38-29-41(57-64-30-58(9,10)31-65-57)39(12-2)28-40(38)53-42-15-19-46(59-42)55(51-34(5)24-32(3)25-35(51)6)48-21-17-44(61-48)54(50-14-13-23-63-50)45-18-22-49(62-45)56(47-20-16-43(53)60-47)52-36(7)26-33(4)27-37(52)8;/h13-29,57,59,62H,11-12,30-31H2,1-10H3;/q;+2/b53-42-,53-43-,54-44+,54-45+,55-46+,55-48+,56-47+,56-49+;.
What are the key properties of copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin?
copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin has a molecular weight of 922.67 g/mol, XLogP of 14.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5-[4-(5,5-dimethyl-1,3-dioxan-2-yl)-2,5-diethylphenyl]-15-(furan-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 175938319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).