2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

C68H63N3O19S — CID 173498963

IUPAC2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESCOCOCOCOCOCOCOc1cccc(C#Cc2c3nc(c(C#Cc4cccc(OCOC)c4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(C#Cc5cccc(OCOCOCOCOCOCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C68H63N3O19S/c1-74-35-77-38-79-40-81-42-83-44-85-46-89-54-11-5-7-48(32-54)13-20-56-59-23-24-60(69-59)57(21-14-49-8-6-12-55(33-49)90-47-86-45-84-43-82-41-80-39-78-36-75-2)62-27-28-64(71-62)68(51-16-18-52(19-17-51)87-34-67(72)73)66-30-29-65(91-66)58(63-26-25-61(56)70-63)22-15-50-9-4-10-53(31-50)88-37-76-3/h4-12,16-19,23-33,69H,34-47H2,1-3H3,(H,72,73)/b59-56-,60-57-,61-56-,62-57-,63-58-,65-58-,68-64-,68-66-
InChIKeyYOQMXHVPTGUCKX-CFFWYTFYSA-N
MW1258.32 g/mol
LogP10.41
Rot. Bonds33

About 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid

2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (PubChem CID 173498963) has the molecular formula C68H63N3O19S and a molecular weight of 1258.32 g/mol. Its IUPAC name is 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
PubChem CID173498963
Molecular FormulaC68H63N3O19S
Molecular Weight1258.32 g/mol
Exact Mass1257.38
IUPAC Name2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid
SMILESCOCOCOCOCOCOCOc1cccc(C#Cc2c3nc(c(C#Cc4cccc(OCOC)c4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(C#Cc5cccc(OCOCOCOCOCOCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C68H63N3O19S/c1-74-35-77-38-79-40-81-42-83-44-85-46-89-54-11-5-7-48(32-54)13-20-56-59-23-24-60(69-59)57(21-14-49-8-6-12-55(33-49)90-47-86-45-84-43-82-41-80-39-78-36-75-2)62-27-28-64(71-62)68(51-16-18-52(19-17-51)87-34-67(72)73)66-30-29-65(91-66)58(63-26-25-61(56)70-63)22-15-50-9-4-10-53(31-50)88-37-76-3/h4-12,16-19,23-33,69H,34-47H2,1-3H3,(H,72,73)/b59-56-,60-57-,61-56-,62-57-,63-58-,65-58-,68-64-,68-66-
InChIKeyYOQMXHVPTGUCKX-CFFWYTFYSA-N
XLogP10.41
TPSA235.78 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds33
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001258.32
LogP ≤ 510.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid with MolForge

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Related Compounds

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2-(4-ethynylphenyl)-7,12,17-tris[4-[2-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]phenyl]-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaene
CID 25136744
5-bromo-15-[4-[15-bromo-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]buta-1,3-diynyl]-10,20-bis[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 25228038
3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
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4-[17-(4-carboxyphenyl)-7,12-bis(4-dodecoxyphenyl)-21,23-dithia-22,24-diazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-2-yl]benzoic acid
CID 71566806
5-[10,20-bis(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]-10,20-bis(2-phenylethynyl)-15-[4-[10,15,20-tris(2-phenylethynyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
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10-[2-[10,20-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin-5-yl]ethynyl]-5,15-bis[3,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
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10,15,20-tris(4-methylphenyl)-5-[3-(2-phenylethynyl)phenyl]-21,22-dihydroporphyrin
CID 10350158
2-[3-[4-[15-[4-[3-(carboxymethoxy)propoxy]phenyl]-10,20-dichloro-21,23-dihydroporphyrin-5-yl]phenoxy]propoxy]acetic acid
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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
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6,11,16,21-tetraphenyl-26,28-dithia-25,27,29-triazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1,3,5,7,9,11,13,15(27),16,18,20,22(25),23-tridecaene
CID 10509030
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid (CID 173498963) is 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is COCOCOCOCOCOCOc1cccc(C#Cc2c3nc(c(C#Cc4cccc(OCOC)c4)c4ccc(s4)c(-c4ccc(OCC(=O)O)cc4)c4nc(c(C#Cc5cccc(OCOCOCOCOCOCOC)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
The InChIKey is YOQMXHVPTGUCKX-CFFWYTFYSA-N. The full InChI is InChI=1S/C68H63N3O19S/c1-74-35-77-38-79-40-81-42-83-44-85-46-89-54-11-5-7-48(32-54)13-20-56-59-23-24-60(69-59)57(21-14-49-8-6-12-55(33-49)90-47-86-45-84-43-82-41-80-39-78-36-75-2)62-27-28-64(71-62)68(51-16-18-52(19-17-51)87-34-67(72)73)66-30-29-65(91-66)58(63-26-25-61(56)70-63)22-15-50-9-4-10-53(31-50)88-37-76-3/h4-12,16-19,23-33,69H,34-47H2,1-3H3,(H,72,73)/b59-56-,60-57-,61-56-,62-57-,63-58-,65-58-,68-64-,68-66-.
What are the key properties of 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid?
2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid has a molecular weight of 1258.32 g/mol, XLogP of 10.41, 33 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7,12-bis[2-[3-(methoxymethoxymethoxymethoxymethoxymethoxymethoxy)phenyl]ethynyl]-17-[2-[3-(methoxymethoxy)phenyl]ethynyl]-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 173498963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).