tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate

C86H71BF2N2O20 — CID 53375827

IUPACtert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C#CC3=C(C)C4=C(c5ccc(C#CCOCCOCCOCCOCC(=O)OC(C)(C)C)cc5)c5c(C)c(C#Cc6ccc7c(c6)C(=O)OC76c7ccc(OC(C)=O)cc7Oc7cc(OC(C)=O)ccc76)c(C)n5[B-](F)(F)[N+]4=C3C)ccc21
InChIInChI=1S/C86H71BF2N2O20/c1-48-64(26-16-57-18-28-68-66(41-57)82(97)110-85(68)70-30-22-60(103-52(5)92)43-74(70)107-75-44-61(104-53(6)93)23-31-71(75)85)50(3)90-80(48)79(59-20-14-56(15-21-59)13-12-34-99-35-36-100-37-38-101-39-40-102-47-78(96)109-84(9,10)11)81-49(2)65(51(4)91(81)87(90,88)89)27-17-58-19-29-69-67(42-58)83(98)111-86(69)72-32-24-62(105-54(7)94)45-76(72)108-77-46-63(106-55(8)95)25-33-73(77)86/h14-15,18-25,28-33,41-46H,34-40,47H2,1-11H3
InChIKeyDOWOMPSSMSOIID-UHFFFAOYSA-N
MW1501.32 g/mol
LogP12.95
Rot. Bonds17

About tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate (PubChem CID 53375827) has the molecular formula C86H71BF2N2O20 and a molecular weight of 1501.32 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate
PubChem CID53375827
Molecular FormulaC86H71BF2N2O20
Molecular Weight1501.32 g/mol
Exact Mass1500.47
IUPAC Nametert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate
SMILESCC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C#CC3=C(C)C4=C(c5ccc(C#CCOCCOCCOCCOCC(=O)OC(C)(C)C)cc5)c5c(C)c(C#Cc6ccc7c(c6)C(=O)OC76c7ccc(OC(C)=O)cc7Oc7cc(OC(C)=O)ccc76)c(C)n5[B-](F)(F)[N+]4=C3C)ccc21
InChIInChI=1S/C86H71BF2N2O20/c1-48-64(26-16-57-18-28-68-66(41-57)82(97)110-85(68)70-30-22-60(103-52(5)92)43-74(70)107-75-44-61(104-53(6)93)23-31-71(75)85)50(3)90-80(48)79(59-20-14-56(15-21-59)13-12-34-99-35-36-100-37-38-101-39-40-102-47-78(96)109-84(9,10)11)81-49(2)65(51(4)91(81)87(90,88)89)27-17-58-19-29-69-67(42-58)83(98)111-86(69)72-32-24-62(105-54(7)94)45-76(72)108-77-46-63(106-55(8)95)25-33-73(77)86/h14-15,18-25,28-33,41-46H,34-40,47H2,1-11H3
InChIKeyDOWOMPSSMSOIID-UHFFFAOYSA-N
XLogP12.95
TPSA247.42 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001501.32
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate (CID 53375827) is tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate is CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C#CC3=C(C)C4=C(c5ccc(C#CCOCCOCCOCCOCC(=O)OC(C)(C)C)cc5)c5c(C)c(C#Cc6ccc7c(c6)C(=O)OC76c7ccc(OC(C)=O)cc7Oc7cc(OC(C)=O)ccc76)c(C)n5[B-](F)(F)[N+]4=C3C)ccc21.
What is the InChIKey of tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is DOWOMPSSMSOIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H71BF2N2O20/c1-48-64(26-16-57-18-28-68-66(41-57)82(97)110-85(68)70-30-22-60(103-52(5)92)43-74(70)107-75-44-61(104-53(6)93)23-31-71(75)85)50(3)90-80(48)79(59-20-14-56(15-21-59)13-12-34-99-35-36-100-37-38-101-39-40-102-47-78(96)109-84(9,10)11)81-49(2)65(51(4)91(81)87(90,88)89)27-17-58-19-29-69-67(42-58)83(98)111-86(69)72-32-24-62(105-54(7)94)45-76(72)108-77-46-63(106-55(8)95)25-33-73(77)86/h14-15,18-25,28-33,41-46H,34-40,47H2,1-11H3.
What are the key properties of tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 1501.32 g/mol, XLogP of 12.95, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 53375827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).