nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin

C48H38N4Ni — CID 170920867

IUPACnickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.[Ni]
InChIInChI=1S/C48H38N4.Ni/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28,49-50H,1-4H3;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyNGPYOUUYXJGEIB-NHZJRHMYSA-N
MW729.55 g/mol
LogP12.55
Rot. Bonds4

About nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin

nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin (PubChem CID 170920867) has the molecular formula C48H38N4Ni and a molecular weight of 729.55 g/mol. Its IUPAC name is nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Namenickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
PubChem CID170920867
Molecular FormulaC48H38N4Ni
Molecular Weight729.55 g/mol
Exact Mass728.24
IUPAC Namenickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.[Ni]
InChIInChI=1S/C48H38N4.Ni/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28,49-50H,1-4H3;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
InChIKeyNGPYOUUYXJGEIB-NHZJRHMYSA-N
XLogP12.55
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.55
LogP ≤ 512.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
palladium(2+);tetrakis(5,10,20-tris(4-methylphenyl)-15-pyridin-4-yl-21,22-dihydroporphyrin)
CID 138402828
5-(4-methoxyphenyl)-10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin
CID 135778239
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15-tris(4-methylphenyl)-20-(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135453156
23-methyl-5,10,15,20-tetrakis(4-methylphenyl)-21H-porphyrin
CID 11125302
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
5,10,15,20-tetrakis(4-methylphenyl)-23,24-dihydroporphyrin-2-amine
CID 135855105
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730

Frequently Asked Questions

What is the IUPAC name of nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin?
The IUPAC name of nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin (CID 170920867) is nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin.
What is the SMILES notation for nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin?
The canonical SMILES for nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin is Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc2C=C4)C=C3)cc1.[Ni].
What is the InChIKey of nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin?
The InChIKey is NGPYOUUYXJGEIB-NHZJRHMYSA-N. The full InChI is InChI=1S/C48H38N4.Ni/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28,49-50H,1-4H3;/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;.
What are the key properties of nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin?
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin has a molecular weight of 729.55 g/mol, XLogP of 12.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 170920867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).