4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid

C169H100O16 — CID 102428767

IUPAC4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid
SMILESC#Cc1ccc(-c2c(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C169H100O16/c1-9-101-17-33-117(34-18-101)149-141(109-49-65-129(66-50-109)161(170)171)97-145(153(121-57-73-133(74-58-121)165(178)179)157(149)125-41-25-105(13-5)26-42-125)113-81-89-137(90-82-113)169(138-91-83-114(84-92-138)146-98-142(110-51-67-130(68-52-110)162(172)173)150(118-35-19-102(10-2)20-36-118)158(126-43-27-106(14-6)28-44-126)154(146)122-59-75-134(76-60-122)166(180)181,139-93-85-115(86-94-139)147-99-143(111-53-69-131(70-54-111)163(174)175)151(119-37-21-103(11-3)22-38-119)159(127-45-29-107(15-7)30-46-127)155(147)123-61-77-135(78-62-123)167(182)183)140-95-87-116(88-96-140)148-100-144(112-55-71-132(72-56-112)164(176)177)152(120-39-23-104(12-4)24-40-120)160(128-47-31-108(16-8)32-48-128)156(148)124-63-79-136(80-64-124)168(184)185/h1-8,17-100H,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)
InChIKeyPSQPXZZMKRODRB-UHFFFAOYSA-N
MW2386.64 g/mol
LogP36.85
Rot. Bonds32

About 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid

4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid (PubChem CID 102428767) has the molecular formula C169H100O16 and a molecular weight of 2386.64 g/mol. Its IUPAC name is 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid
PubChem CID102428767
Molecular FormulaC169H100O16
Molecular Weight2386.64 g/mol
Exact Mass2384.70
IUPAC Name4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid
SMILESC#Cc1ccc(-c2c(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C#C)cc2)cc1
InChIInChI=1S/C169H100O16/c1-9-101-17-33-117(34-18-101)149-141(109-49-65-129(66-50-109)161(170)171)97-145(153(121-57-73-133(74-58-121)165(178)179)157(149)125-41-25-105(13-5)26-42-125)113-81-89-137(90-82-113)169(138-91-83-114(84-92-138)146-98-142(110-51-67-130(68-52-110)162(172)173)150(118-35-19-102(10-2)20-36-118)158(126-43-27-106(14-6)28-44-126)154(146)122-59-75-134(76-60-122)166(180)181,139-93-85-115(86-94-139)147-99-143(111-53-69-131(70-54-111)163(174)175)151(119-37-21-103(11-3)22-38-119)159(127-45-29-107(15-7)30-46-127)155(147)123-61-77-135(78-62-123)167(182)183)140-95-87-116(88-96-140)148-100-144(112-55-71-132(72-56-112)164(176)177)152(120-39-23-104(12-4)24-40-120)160(128-47-31-108(16-8)32-48-128)156(148)124-63-79-136(80-64-124)168(184)185/h1-8,17-100H,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185)
InChIKeyPSQPXZZMKRODRB-UHFFFAOYSA-N
XLogP36.85
TPSA298.40 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002386.64
LogP ≤ 536.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid (CID 102428767) is 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid is C#Cc1ccc(-c2c(-c3ccc(C(=O)O)cc3)cc(-c3ccc(C(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)(c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)c4ccc(-c5cc(-c6ccc(C(=O)O)cc6)c(-c6ccc(C#C)cc6)c(-c6ccc(C#C)cc6)c5-c5ccc(C(=O)O)cc5)cc4)cc3)c(-c3ccc(C(=O)O)cc3)c2-c2ccc(C#C)cc2)cc1.
What is the InChIKey of 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid?
The InChIKey is PSQPXZZMKRODRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C169H100O16/c1-9-101-17-33-117(34-18-101)149-141(109-49-65-129(66-50-109)161(170)171)97-145(153(121-57-73-133(74-58-121)165(178)179)157(149)125-41-25-105(13-5)26-42-125)113-81-89-137(90-82-113)169(138-91-83-114(84-92-138)146-98-142(110-51-67-130(68-52-110)162(172)173)150(118-35-19-102(10-2)20-36-118)158(126-43-27-106(14-6)28-44-126)154(146)122-59-75-134(76-60-122)166(180)181,139-93-85-115(86-94-139)147-99-143(111-53-69-131(70-54-111)163(174)175)151(119-37-21-103(11-3)22-38-119)159(127-45-29-107(15-7)30-46-127)155(147)123-61-77-135(78-62-123)167(182)183)140-95-87-116(88-96-140)148-100-144(112-55-71-132(72-56-112)164(176)177)152(120-39-23-104(12-4)24-40-120)160(128-47-31-108(16-8)32-48-128)156(148)124-63-79-136(80-64-124)168(184)185/h1-8,17-100H,(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,180,181)(H,182,183)(H,184,185).
What are the key properties of 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid?
4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid has a molecular weight of 2386.64 g/mol, XLogP of 36.85, 32 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carboxyphenyl)-2,3-bis(4-ethynylphenyl)-5-[4-[tris[4-[2,5-bis(4-carboxyphenyl)-3,4-bis(4-ethynylphenyl)phenyl]phenyl]methyl]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 102428767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).