3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid

C129H79F3N4O15 — CID 157118417

IUPAC3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid
SMILESC#Cc1cccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(-c6cc(-c7ccccc7)c(-c7ccc(Oc8ccc(-c9c(-c%10ccccc%10)cc(-c%10cc(C(=O)O)cc(N%11C(=O)c%12ccc(C(C)(C)c%13ccc%14c(c%13)C(=O)N(c%13cc(C#C)cc(C(=O)O)c%13)C%14=O)cc%12C%11=O)c%10)c(-c%10ccccc%10)c9-c9ccccc9)cc8)cc7)c(-c7ccccc7)c6-c6ccccc6)c4)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C129H79F3N4O15/c1-6-73-27-26-40-92(58-73)133-116(137)100-55-47-90(69-108(100)120(133)141)128(5,129(130,131)132)91-48-56-101-109(70-91)123(144)136(119(101)140)95-63-84(61-87(66-95)126(149)150)105-72-103(76-30-16-9-17-31-76)113(115(80-38-24-13-25-39-80)111(105)78-34-20-11-21-35-78)82-43-51-97(52-44-82)151-96-49-41-81(42-50-96)112-102(75-28-14-8-15-29-75)71-104(110(77-32-18-10-19-33-77)114(112)79-36-22-12-23-37-79)83-60-86(125(147)148)65-94(62-83)135-118(139)99-54-46-89(68-107(99)122(135)143)127(3,4)88-45-53-98-106(67-88)121(142)134(117(98)138)93-59-74(7-2)57-85(64-93)124(145)146/h1-2,8-72H,3-5H3,(H,145,146)(H,147,148)(H,149,150)
InChIKeyJIERVPLUWOVTEV-UHFFFAOYSA-N
MW1982.06 g/mol
LogP27.60
Rot. Bonds23

About 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid

3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid (PubChem CID 157118417) has the molecular formula C129H79F3N4O15 and a molecular weight of 1982.06 g/mol. Its IUPAC name is 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid.

Molecular Properties

Compound Name3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid
PubChem CID157118417
Molecular FormulaC129H79F3N4O15
Molecular Weight1982.06 g/mol
Exact Mass1980.55
IUPAC Name3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid
SMILESC#Cc1cccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(-c6cc(-c7ccccc7)c(-c7ccc(Oc8ccc(-c9c(-c%10ccccc%10)cc(-c%10cc(C(=O)O)cc(N%11C(=O)c%12ccc(C(C)(C)c%13ccc%14c(c%13)C(=O)N(c%13cc(C#C)cc(C(=O)O)c%13)C%14=O)cc%12C%11=O)c%10)c(-c%10ccccc%10)c9-c9ccccc9)cc8)cc7)c(-c7ccccc7)c6-c6ccccc6)c4)C5=O)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C129H79F3N4O15/c1-6-73-27-26-40-92(58-73)133-116(137)100-55-47-90(69-108(100)120(133)141)128(5,129(130,131)132)91-48-56-101-109(70-91)123(144)136(119(101)140)95-63-84(61-87(66-95)126(149)150)105-72-103(76-30-16-9-17-31-76)113(115(80-38-24-13-25-39-80)111(105)78-34-20-11-21-35-78)82-43-51-97(52-44-82)151-96-49-41-81(42-50-96)112-102(75-28-14-8-15-29-75)71-104(110(77-32-18-10-19-33-77)114(112)79-36-22-12-23-37-79)83-60-86(125(147)148)65-94(62-83)135-118(139)99-54-46-89(68-107(99)122(135)143)127(3,4)88-45-53-98-106(67-88)121(142)134(117(98)138)93-59-74(7-2)57-85(64-93)124(145)146/h1-2,8-72H,3-5H3,(H,145,146)(H,147,148)(H,149,150)
InChIKeyJIERVPLUWOVTEV-UHFFFAOYSA-N
XLogP27.60
TPSA270.65 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001982.06
LogP ≤ 527.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid?
The IUPAC name of 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid (CID 157118417) is 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid.
What is the SMILES notation for 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid?
The canonical SMILES for 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid is C#Cc1cccc(N2C(=O)c3ccc(C(C)(c4ccc5c(c4)C(=O)N(c4cc(C(=O)O)cc(-c6cc(-c7ccccc7)c(-c7ccc(Oc8ccc(-c9c(-c%10ccccc%10)cc(-c%10cc(C(=O)O)cc(N%11C(=O)c%12ccc(C(C)(C)c%13ccc%14c(c%13)C(=O)N(c%13cc(C#C)cc(C(=O)O)c%13)C%14=O)cc%12C%11=O)c%10)c(-c%10ccccc%10)c9-c9ccccc9)cc8)cc7)c(-c7ccccc7)c6-c6ccccc6)c4)C5=O)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid?
The InChIKey is JIERVPLUWOVTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C129H79F3N4O15/c1-6-73-27-26-40-92(58-73)133-116(137)100-55-47-90(69-108(100)120(133)141)128(5,129(130,131)132)91-48-56-101-109(70-91)123(144)136(119(101)140)95-63-84(61-87(66-95)126(149)150)105-72-103(76-30-16-9-17-31-76)113(115(80-38-24-13-25-39-80)111(105)78-34-20-11-21-35-78)82-43-51-97(52-44-82)151-96-49-41-81(42-50-96)112-102(75-28-14-8-15-29-75)71-104(110(77-32-18-10-19-33-77)114(112)79-36-22-12-23-37-79)83-60-86(125(147)148)65-94(62-83)135-118(139)99-54-46-89(68-107(99)122(135)143)127(3,4)88-45-53-98-106(67-88)121(142)134(117(98)138)93-59-74(7-2)57-85(64-93)124(145)146/h1-2,8-72H,3-5H3,(H,145,146)(H,147,148)(H,149,150).
What are the key properties of 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid?
3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid has a molecular weight of 1982.06 g/mol, XLogP of 27.60, 23 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-[3-carboxy-5-[4-[4-[4-[4-[3-carboxy-5-[5-[2-[2-(3-ethynylphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1-trifluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-2,3,6-triphenylphenyl]phenoxy]phenyl]-2,3,5-triphenylphenyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-ethynylbenzoic acid is sourced from PubChem (CID 157118417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).