5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)

C59H52N4NiO2 — CID 56654638

IUPAC5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)
SMILESCOc1ccc2c(OC)ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[n-]6)C=C5)C=C4)c2c1.[Ni+2]
InChIInChI=1S/C59H52N4O2.Ni/c1-31-24-34(4)53(35(5)25-31)57-46-17-15-44(60-46)56(42-14-23-52(65-11)41-13-12-40(64-10)30-43(41)42)45-16-18-47(61-45)58(54-36(6)26-32(2)27-37(54)7)49-20-22-51(63-49)59(50-21-19-48(57)62-50)55-38(8)28-33(3)29-39(55)9;/h12-30H,1-11H3;/q-2;+2/b56-44-,56-45-,57-46+,57-48+,58-47+,58-49+,59-50+,59-51+;
InChIKeyHJLUHJFRPOEVHJ-BLUMVRTMSA-N
MW907.78 g/mol
LogP14.53
Rot. Bonds6

About 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)

5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+) (PubChem CID 56654638) has the molecular formula C59H52N4NiO2 and a molecular weight of 907.78 g/mol. Its IUPAC name is 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+).

Molecular Properties

Compound Name5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)
PubChem CID56654638
Molecular FormulaC59H52N4NiO2
Molecular Weight907.78 g/mol
Exact Mass906.34
IUPAC Name5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)
SMILESCOc1ccc2c(OC)ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[n-]6)C=C5)C=C4)c2c1.[Ni+2]
InChIInChI=1S/C59H52N4O2.Ni/c1-31-24-34(4)53(35(5)25-31)57-46-17-15-44(60-46)56(42-14-23-52(65-11)41-13-12-40(64-10)30-43(41)42)45-16-18-47(61-45)58(54-36(6)26-32(2)27-37(54)7)49-20-22-51(63-49)59(50-21-19-48(57)62-50)55-38(8)28-33(3)29-39(55)9;/h12-30H,1-11H3;/q-2;+2/b56-44-,56-45-,57-46+,57-48+,58-47+,58-49+,59-50+,59-51+;
InChIKeyHJLUHJFRPOEVHJ-BLUMVRTMSA-N
XLogP14.53
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.78
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
21H,23H-Porphine, 5,10,15,20-tetrakis(2-methoxyphenyl)-
CID 135471660
5,10,15,20-Tetra(3-methoxyphenyl)porphyrin
CID 135542233
[2-Methoxy-5-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methyl-trimethylazanium iodide
CID 136135829
(5Z,10Z,14Z,19Z)-7-(4-methoxyphenyl)-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 135413910
Cobalt tetra(p-methoxyphenyl)porphyrin
CID 6508738
(5Z,10Z,14Z,19Z)-5,10,15,20-tetrakis(2,4-dimethoxyphenyl)-21,23-dihydroporphyrin
CID 135542236
5-(4-Fluoro-3-methylphenyl)-10-(4-methoxyphenyl)-15-(4-methylphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 135447688
5,10,15,20-Tetrakis(4-methoxyphenyl)-21,22-dihydroporphyrin
CID 140886
Tetraanisylporphyrin
CID 19901228
meso-Teta (2,4,6-trimethoxyphenyl) porphine
CID 135485771

Frequently Asked Questions

What is the IUPAC name of 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)?
The IUPAC name of 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+) (CID 56654638) is 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+).
What is the SMILES notation for 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)?
The canonical SMILES for 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+) is COc1ccc2c(OC)ccc(-c3c4nc(c(-c5c(C)cc(C)cc5C)c5ccc([n-]5)c(-c5c(C)cc(C)cc5C)c5nc(c(-c6c(C)cc(C)cc6C)c6ccc3[n-]6)C=C5)C=C4)c2c1.[Ni+2].
What is the InChIKey of 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)?
The InChIKey is HJLUHJFRPOEVHJ-BLUMVRTMSA-N. The full InChI is InChI=1S/C59H52N4O2.Ni/c1-31-24-34(4)53(35(5)25-31)57-46-17-15-44(60-46)56(42-14-23-52(65-11)41-13-12-40(64-10)30-43(41)42)45-16-18-47(61-45)58(54-36(6)26-32(2)27-37(54)7)49-20-22-51(63-49)59(50-21-19-48(57)62-50)55-38(8)28-33(3)29-39(55)9;/h12-30H,1-11H3;/q-2;+2/b56-44-,56-45-,57-46+,57-48+,58-47+,58-49+,59-50+,59-51+;.
What are the key properties of 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+)?
5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+) has a molecular weight of 907.78 g/mol, XLogP of 14.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,7-dimethoxynaphthalen-1-yl)-10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diide;nickel(2+) is sourced from PubChem (CID 56654638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).