[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid

C113H72B4O8 — CID 174262431

IUPAC[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid
SMILESC#Cc1ccc2c(c1)/C(=C\c1cccc(B(O)O)c1)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)cc3)ccc1-2
InChIInChI=1S/C113H72B4O8/c1-5-69-21-45-93-97-49-33-81(65-109(97)105(101(93)57-69)61-73-13-9-17-89(53-73)114(118)119)77-25-37-85(38-26-77)113(86-39-27-78(28-40-86)82-34-50-98-94-46-22-70(6-2)58-102(94)106(110(98)66-82)62-74-14-10-18-90(54-74)115(120)121,87-41-29-79(30-42-87)83-35-51-99-95-47-23-71(7-3)59-103(95)107(111(99)67-83)63-75-15-11-19-91(55-75)116(122)123)88-43-31-80(32-44-88)84-36-52-100-96-48-24-72(8-4)60-104(96)108(112(100)68-84)64-76-16-12-20-92(56-76)117(124)125/h1-4,9-68,118-125H/b105-61+,106-62+,107-63+,108-64+
InChIKeyBDRINNZBXFMUHT-GAOBUPSPSA-N
MW1601.06 g/mol
LogP17.66
Rot. Bonds16

About [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid

[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid (PubChem CID 174262431) has the molecular formula C113H72B4O8 and a molecular weight of 1601.06 g/mol. Its IUPAC name is [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid
PubChem CID174262431
Molecular FormulaC113H72B4O8
Molecular Weight1601.06 g/mol
Exact Mass1600.56
IUPAC Name[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid
SMILESC#Cc1ccc2c(c1)/C(=C\c1cccc(B(O)O)c1)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)cc3)ccc1-2
InChIInChI=1S/C113H72B4O8/c1-5-69-21-45-93-97-49-33-81(65-109(97)105(101(93)57-69)61-73-13-9-17-89(53-73)114(118)119)77-25-37-85(38-26-77)113(86-39-27-78(28-40-86)82-34-50-98-94-46-22-70(6-2)58-102(94)106(110(98)66-82)62-74-14-10-18-90(54-74)115(120)121,87-41-29-79(30-42-87)83-35-51-99-95-47-23-71(7-3)59-103(95)107(111(99)67-83)63-75-15-11-19-91(55-75)116(122)123)88-43-31-80(32-44-88)84-36-52-100-96-48-24-72(8-4)60-104(96)108(112(100)68-84)64-76-16-12-20-92(56-76)117(124)125/h1-4,9-68,118-125H/b105-61+,106-62+,107-63+,108-64+
InChIKeyBDRINNZBXFMUHT-GAOBUPSPSA-N
XLogP17.66
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001601.06
LogP ≤ 517.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid?
The IUPAC name of [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid (CID 174262431) is [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid is C#Cc1ccc2c(c1)/C(=C\c1cccc(B(O)O)c1)c1cc(-c3ccc(C(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)(c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)c4ccc(-c5ccc6c(c5)/C(=C/c5cccc(B(O)O)c5)c5cc(C#C)ccc5-6)cc4)cc3)ccc1-2.
What is the InChIKey of [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid?
The InChIKey is BDRINNZBXFMUHT-GAOBUPSPSA-N. The full InChI is InChI=1S/C113H72B4O8/c1-5-69-21-45-93-97-49-33-81(65-109(97)105(101(93)57-69)61-73-13-9-17-89(53-73)114(118)119)77-25-37-85(38-26-77)113(86-39-27-78(28-40-86)82-34-50-98-94-46-22-70(6-2)58-102(94)106(110(98)66-82)62-74-14-10-18-90(54-74)115(120)121,87-41-29-79(30-42-87)83-35-51-99-95-47-23-71(7-3)59-103(95)107(111(99)67-83)63-75-15-11-19-91(55-75)116(122)123)88-43-31-80(32-44-88)84-36-52-100-96-48-24-72(8-4)60-104(96)108(112(100)68-84)64-76-16-12-20-92(56-76)117(124)125/h1-4,9-68,118-125H/b105-61+,106-62+,107-63+,108-64+.
What are the key properties of [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid?
[3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid has a molecular weight of 1601.06 g/mol, XLogP of 17.66, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-[2-ethynyl-7-[4-[tris[4-[(9E)-9-[(3-boronophenyl)methylidene]-7-ethynylfluoren-2-yl]phenyl]methyl]phenyl]fluoren-9-ylidene]methyl]phenyl]boronic acid is sourced from PubChem (CID 174262431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).