4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

C107H90N14O4 — CID 122207864

IUPAC4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(Nc6nc(Nc7ccc(-c8c9nc(c(-c%10c(C)cc(C)cc%10C)c%10ccc([nH]%10)c(-c%10ccc(C(=O)O)cc%10)c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)nc(N(C)C)n6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C107H90N14O4/c1-55-47-59(5)91(60(6)48-55)99-83-39-31-75(110-83)95(67-15-19-71(20-16-67)103(122)123)76-32-40-84(111-76)100(92-61(7)49-56(2)50-62(92)8)88-44-36-80(115-88)97(79-35-43-87(99)114-79)69-23-27-73(28-24-69)108-105-118-106(120-107(119-105)121(13)14)109-74-29-25-70(26-30-74)98-81-37-45-89(116-81)101(93-63(9)51-57(3)52-64(93)10)85-41-33-77(112-85)96(68-17-21-72(22-18-68)104(124)125)78-34-42-86(113-78)102(90-46-38-82(98)117-90)94-65(11)53-58(4)54-66(94)12/h15-54,110,112,115,117H,1-14H3,(H,122,123)(H,124,125)(H2,108,109,118,119,120)/b95-75-,95-76-,96-77-,96-78-,97-79-,97-80-,98-81-,98-82-,99-83+,99-87+,100-84+,100-88+,101-85+,101-89+,102-86+,102-90+
InChIKeyIRDAEHQHVLRAGO-DMDPYOITSA-N
MW1635.99 g/mol
LogP25.80
Rot. Bonds15

About 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 122207864) has the molecular formula C107H90N14O4 and a molecular weight of 1635.99 g/mol. Its IUPAC name is 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID122207864
Molecular FormulaC107H90N14O4
Molecular Weight1635.99 g/mol
Exact Mass1634.73
IUPAC Name4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(Nc6nc(Nc7ccc(-c8c9nc(c(-c%10c(C)cc(C)cc%10C)c%10ccc([nH]%10)c(-c%10ccc(C(=O)O)cc%10)c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)nc(N(C)C)n6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C107H90N14O4/c1-55-47-59(5)91(60(6)48-55)99-83-39-31-75(110-83)95(67-15-19-71(20-16-67)103(122)123)76-32-40-84(111-76)100(92-61(7)49-56(2)50-62(92)8)88-44-36-80(115-88)97(79-35-43-87(99)114-79)69-23-27-73(28-24-69)108-105-118-106(120-107(119-105)121(13)14)109-74-29-25-70(26-30-74)98-81-37-45-89(116-81)101(93-63(9)51-57(3)52-64(93)10)85-41-33-77(112-85)96(68-17-21-72(22-18-68)104(124)125)78-34-42-86(113-78)102(90-46-38-82(98)117-90)94-65(11)53-58(4)54-66(94)12/h15-54,110,112,115,117H,1-14H3,(H,122,123)(H,124,125)(H2,108,109,118,119,120)/b95-75-,95-76-,96-77-,96-78-,97-79-,97-80-,98-81-,98-82-,99-83+,99-87+,100-84+,100-88+,101-85+,101-89+,102-86+,102-90+
InChIKeyIRDAEHQHVLRAGO-DMDPYOITSA-N
XLogP25.80
TPSA255.29 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001635.99
LogP ≤ 525.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

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Related Compounds

4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
N,N,3,5-tetramethyl-4-[10,15,20-tris[4-(dimethylamino)-2,6-dimethylphenyl]-21,23-dihydroporphyrin-5-yl]aniline
CID 137081692
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-N,N-bis[4-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]aniline
CID 102500799
5-N,15-N-bis(4-methylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5,15-diamine
CID 135909432

Frequently Asked Questions

What is the IUPAC name of 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 122207864) is 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is Cc1cc(C)c(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(Nc6nc(Nc7ccc(-c8c9nc(c(-c%10c(C)cc(C)cc%10C)c%10ccc([nH]%10)c(-c%10ccc(C(=O)O)cc%10)c%10nc(c(-c%11c(C)cc(C)cc%11C)c%11ccc8[nH]%11)C=C%10)C=C9)cc7)nc(N(C)C)n6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is IRDAEHQHVLRAGO-DMDPYOITSA-N. The full InChI is InChI=1S/C107H90N14O4/c1-55-47-59(5)91(60(6)48-55)99-83-39-31-75(110-83)95(67-15-19-71(20-16-67)103(122)123)76-32-40-84(111-76)100(92-61(7)49-56(2)50-62(92)8)88-44-36-80(115-88)97(79-35-43-87(99)114-79)69-23-27-73(28-24-69)108-105-118-106(120-107(119-105)121(13)14)109-74-29-25-70(26-30-74)98-81-37-45-89(116-81)101(93-63(9)51-57(3)52-64(93)10)85-41-33-77(112-85)96(68-17-21-72(22-18-68)104(124)125)78-34-42-86(113-78)102(90-46-38-82(98)117-90)94-65(11)53-58(4)54-66(94)12/h15-54,110,112,115,117H,1-14H3,(H,122,123)(H,124,125)(H2,108,109,118,119,120)/b95-75-,95-76-,96-77-,96-78-,97-79-,97-80-,98-81-,98-82-,99-83+,99-87+,100-84+,100-88+,101-85+,101-89+,102-86+,102-90+.
What are the key properties of 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 1635.99 g/mol, XLogP of 25.80, 15 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-[4-[[4-[4-[15-(4-carboxyphenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 122207864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).