4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

C167H182N12O2 — CID 101491577

IUPAC4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc([nH]7)c(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)c7nc(c(-c8ccc(C(=O)O)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C167H182N12O2/c1-154(2,3)103-73-96(74-104(87-103)155(4,5)6)144-125-54-50-121(169-125)118(122-51-55-126(170-122)145(97-75-105(156(7,8)9)88-106(76-97)157(10,11)12)129-58-60-131(173-129)147(130-59-57-128(144)172-130)99-79-109(160(19,20)21)90-110(80-99)161(22,23)24)48-47-117-119-49-53-123(168-119)143(94-43-45-95(46-44-94)153(180)181)124-65-69-139(176-124)151(140-70-66-136(177-140)146(127-56-52-120(117)171-127)98-77-107(158(13,14)15)89-108(78-98)159(16,17)18)152-141-71-67-137(178-141)149(101-83-113(164(31,32)33)92-114(84-101)165(34,35)36)134-63-61-132(174-134)148(100-81-111(162(25,26)27)91-112(82-100)163(28,29)30)133-62-64-135(175-133)150(138-68-72-142(152)179-138)102-85-115(166(37,38)39)93-116(86-102)167(40,41)42/h43-46,49-93,168-169,173-174,177,179H,1-42H3,(H,180,181)/b119-117-,120-117-,121-118-,122-118-,143-123-,143-124-,144-125-,144-128-,145-126-,145-129-,146-127-,146-136-,147-130-,147-131-,148-132-,148-133-,149-134-,149-137-,150-135-,150-138-,151-139+,151-140+,152-141+,152-142+
InChIKeyPXVNYENVFYFUST-YCSDXFHMSA-N
MW2389.37 g/mol
LogP44.86
Rot. Bonds10

About 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid

4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (PubChem CID 101491577) has the molecular formula C167H182N12O2 and a molecular weight of 2389.37 g/mol. Its IUPAC name is 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
PubChem CID101491577
Molecular FormulaC167H182N12O2
Molecular Weight2389.37 g/mol
Exact Mass2387.45
IUPAC Name4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc([nH]7)c(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)c7nc(c(-c8ccc(C(=O)O)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C167H182N12O2/c1-154(2,3)103-73-96(74-104(87-103)155(4,5)6)144-125-54-50-121(169-125)118(122-51-55-126(170-122)145(97-75-105(156(7,8)9)88-106(76-97)157(10,11)12)129-58-60-131(173-129)147(130-59-57-128(144)172-130)99-79-109(160(19,20)21)90-110(80-99)161(22,23)24)48-47-117-119-49-53-123(168-119)143(94-43-45-95(46-44-94)153(180)181)124-65-69-139(176-124)151(140-70-66-136(177-140)146(127-56-52-120(117)171-127)98-77-107(158(13,14)15)89-108(78-98)159(16,17)18)152-141-71-67-137(178-141)149(101-83-113(164(31,32)33)92-114(84-101)165(34,35)36)134-63-61-132(174-134)148(100-81-111(162(25,26)27)91-112(82-100)163(28,29)30)133-62-64-135(175-133)150(138-68-72-142(152)179-138)102-85-115(166(37,38)39)93-116(86-102)167(40,41)42/h43-46,49-93,168-169,173-174,177,179H,1-42H3,(H,180,181)/b119-117-,120-117-,121-118-,122-118-,143-123-,143-124-,144-125-,144-128-,145-126-,145-129-,146-127-,146-136-,147-130-,147-131-,148-132-,148-133-,149-134-,149-137-,150-135-,150-138-,151-139+,151-140+,152-141+,152-142+
InChIKeyPXVNYENVFYFUST-YCSDXFHMSA-N
XLogP44.86
TPSA209.38 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002389.37
LogP ≤ 544.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
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
4-[8,18,27,32,37-pentakis(3,5-ditert-butylphenyl)-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1(40),2(24),3(21),4,6,8,10,12(47),13,15,17,19,22(45),23(44),25,27,29,31,33(42),34,36,38-docosaen-13-yl]benzoic acid
CID 101466236
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
5,10,15-tris(3,5-ditert-butylphenyl)-20-(4-ethynylphenyl)-21,23-dihydroporphyrin
CID 136691495
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
5,20-bis(3,5-ditert-butylphenyl)-10,15-bis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135501292
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[2-[7,12-bis[2-(4-carboxyphenyl)ethynyl]-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaen-2-yl]ethynyl]benzoic acid
CID 132941108
CID 102263484
CID 102263484

Frequently Asked Questions

What is the IUPAC name of 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The IUPAC name of 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid (CID 101491577) is 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid.
What is the SMILES notation for 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The canonical SMILES for 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is CC(C)(C)c1cc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(C#Cc5c6nc(c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)c7ccc([nH]7)c(-c7c8nc(c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9ccc([nH]9)c(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)c9nc(c(-c%10cc(C(C)(C)C)cc(C(C)(C)C)c%10)c%10ccc7[nH]%10)C=C9)C=C8)c7nc(c(-c8ccc(C(=O)O)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
The InChIKey is PXVNYENVFYFUST-YCSDXFHMSA-N. The full InChI is InChI=1S/C167H182N12O2/c1-154(2,3)103-73-96(74-104(87-103)155(4,5)6)144-125-54-50-121(169-125)118(122-51-55-126(170-122)145(97-75-105(156(7,8)9)88-106(76-97)157(10,11)12)129-58-60-131(173-129)147(130-59-57-128(144)172-130)99-79-109(160(19,20)21)90-110(80-99)161(22,23)24)48-47-117-119-49-53-123(168-119)143(94-43-45-95(46-44-94)153(180)181)124-65-69-139(176-124)151(140-70-66-136(177-140)146(127-56-52-120(117)171-127)98-77-107(158(13,14)15)89-108(78-98)159(16,17)18)152-141-71-67-137(178-141)149(101-83-113(164(31,32)33)92-114(84-101)165(34,35)36)134-63-61-132(174-134)148(100-81-111(162(25,26)27)91-112(82-100)163(28,29)30)133-62-64-135(175-133)150(138-68-72-142(152)179-138)102-85-115(166(37,38)39)93-116(86-102)167(40,41)42/h43-46,49-93,168-169,173-174,177,179H,1-42H3,(H,180,181)/b119-117-,120-117-,121-118-,122-118-,143-123-,143-124-,144-125-,144-128-,145-126-,145-129-,146-127-,146-136-,147-130-,147-131-,148-132-,148-133-,149-134-,149-137-,150-135-,150-138-,151-139+,151-140+,152-141+,152-142+.
What are the key properties of 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid?
4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid has a molecular weight of 2389.37 g/mol, XLogP of 44.86, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[15-(3,5-ditert-butylphenyl)-10-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]-20-[2-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]-21,23-dihydroporphyrin-5-yl]benzoic acid is sourced from PubChem (CID 101491577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).