[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium

C54H56N8O4+2 — CID 136929561

IUPAC[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium
SMILESCN(C)c1cc(-c2c3nc(c(-c4c(O)cccc4O)c4ccc([nH]4)c(-c4cc(N(C)C)cc([N+](C)(C)C)c4)c4nc(c(-c5c(O)cccc5O)c5ccc2[nH]5)C=C4)C=C3)cc([N+](C)(C)C)c1
InChIInChI=1S/C54H54N8O4/c1-59(2)33-25-31(27-35(29-33)61(5,6)7)49-37-17-21-41(55-37)51(53-45(63)13-11-14-46(53)64)43-23-19-39(57-43)50(32-26-34(60(3)4)30-36(28-32)62(8,9)10)40-20-24-44(58-40)52(42-22-18-38(49)56-42)54-47(65)15-12-16-48(54)66/h11-30H,1-10H3,(H4-2,55,56,57,58,63,64,65,66)/p+2/b49-37-,49-38-,50-39-,50-40-,51-41+,51-43+,52-42+,52-44+
InChIKeyIMDOHYZBEJNPQO-DNIBLFJWSA-P
MW881.09 g/mol
LogP10.67
Rot. Bonds8

About [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium

[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium (PubChem CID 136929561) has the molecular formula C54H56N8O4+2 and a molecular weight of 881.09 g/mol. Its IUPAC name is [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium.

Molecular Properties

Compound Name[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium
PubChem CID136929561
Molecular FormulaC54H56N8O4+2
Molecular Weight881.09 g/mol
Exact Mass880.44
IUPAC Name[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium
SMILESCN(C)c1cc(-c2c3nc(c(-c4c(O)cccc4O)c4ccc([nH]4)c(-c4cc(N(C)C)cc([N+](C)(C)C)c4)c4nc(c(-c5c(O)cccc5O)c5ccc2[nH]5)C=C4)C=C3)cc([N+](C)(C)C)c1
InChIInChI=1S/C54H54N8O4/c1-59(2)33-25-31(27-35(29-33)61(5,6)7)49-37-17-21-41(55-37)51(53-45(63)13-11-14-46(53)64)43-23-19-39(57-43)50(32-26-34(60(3)4)30-36(28-32)62(8,9)10)40-20-24-44(58-40)52(42-22-18-38(49)56-42)54-47(65)15-12-16-48(54)66/h11-30H,1-10H3,(H4-2,55,56,57,58,63,64,65,66)/p+2/b49-37-,49-38-,50-39-,50-40-,51-41+,51-43+,52-42+,52-44+
InChIKeyIMDOHYZBEJNPQO-DNIBLFJWSA-P
XLogP10.67
TPSA144.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 510.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[10,15,20-tris(3,5-difluoro-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135469238
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 86280290
5-[10,15-bis(3,5-dihydroxyphenyl)-23,24-dihydro-22H-corrin-5-yl]benzene-1,3-diol
CID 136714961
platinum;4-[10,15,20-tris(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 159589008
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
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
CID 135548066
CID 135548066
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
3-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)phenol
CID 3979172
4-[10,20-bis[2,6-bis(3,3-dimethylbutoxy)phenyl]-15-[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]-N,N-dimethylaniline
CID 137247109
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204

Frequently Asked Questions

What is the IUPAC name of [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium?
The IUPAC name of [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium (CID 136929561) is [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium.
What is the SMILES notation for [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium?
The canonical SMILES for [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium is CN(C)c1cc(-c2c3nc(c(-c4c(O)cccc4O)c4ccc([nH]4)c(-c4cc(N(C)C)cc([N+](C)(C)C)c4)c4nc(c(-c5c(O)cccc5O)c5ccc2[nH]5)C=C4)C=C3)cc([N+](C)(C)C)c1.
What is the InChIKey of [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium?
The InChIKey is IMDOHYZBEJNPQO-DNIBLFJWSA-P. The full InChI is InChI=1S/C54H54N8O4/c1-59(2)33-25-31(27-35(29-33)61(5,6)7)49-37-17-21-41(55-37)51(53-45(63)13-11-14-46(53)64)43-23-19-39(57-43)50(32-26-34(60(3)4)30-36(28-32)62(8,9)10)40-20-24-44(58-40)52(42-22-18-38(49)56-42)54-47(65)15-12-16-48(54)66/h11-30H,1-10H3,(H4-2,55,56,57,58,63,64,65,66)/p+2/b49-37-,49-38-,50-39-,50-40-,51-41+,51-43+,52-42+,52-44+.
What are the key properties of [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium?
[3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium has a molecular weight of 881.09 g/mol, XLogP of 10.67, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10,20-bis(2,6-dihydroxyphenyl)-15-[3-(dimethylamino)-5-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]-5-(dimethylamino)phenyl]-trimethylazanium is sourced from PubChem (CID 136929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).