2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene

C62H59N5OS — CID 135488183

IUPAC2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C62H59N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-45-68-50-31-27-47(28-32-50)62-58-40-38-56(67-58)52(34-30-49-26-19-21-44-64-49)54-36-35-53(65-54)51(33-29-48-25-18-20-43-63-48)55-37-39-57(66-55)61(46-23-16-15-17-24-46)59-41-42-60(62)69-59/h15-21,23-28,31-32,35-44,65H,2-14,22,45H2,1H3/b53-51-,54-52-,55-51-,56-52-,61-57-,61-59-,62-58-,62-60-
InChIKeyVLYNTMSLTZJNDN-YDKBTSRISA-N
MW922.25 g/mol
LogP16.17
Rot. Bonds18

About 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene

2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene (PubChem CID 135488183) has the molecular formula C62H59N5OS and a molecular weight of 922.25 g/mol. Its IUPAC name is 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene.

Molecular Properties

Compound Name2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene
PubChem CID135488183
Molecular FormulaC62H59N5OS
Molecular Weight922.25 g/mol
Exact Mass921.44
IUPAC Name2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C62H59N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-45-68-50-31-27-47(28-32-50)62-58-40-38-56(67-58)52(34-30-49-26-19-21-44-64-49)54-36-35-53(65-54)51(33-29-48-25-18-20-43-63-48)55-37-39-57(66-55)61(46-23-16-15-17-24-46)59-41-42-60(62)69-59/h15-21,23-28,31-32,35-44,65H,2-14,22,45H2,1H3/b53-51-,54-52-,55-51-,56-52-,61-57-,61-59-,62-58-,62-60-
InChIKeyVLYNTMSLTZJNDN-YDKBTSRISA-N
XLogP16.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500922.25
LogP ≤ 516.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene?
The IUPAC name of 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene (CID 135488183) is 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene.
What is the SMILES notation for 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene?
The canonical SMILES for 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene is CCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(C#Cc4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccc5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene?
The InChIKey is VLYNTMSLTZJNDN-YDKBTSRISA-N. The full InChI is InChI=1S/C62H59N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-45-68-50-31-27-47(28-32-50)62-58-40-38-56(67-58)52(34-30-49-26-19-21-44-64-49)54-36-35-53(65-54)51(33-29-48-25-18-20-43-63-48)55-37-39-57(66-55)61(46-23-16-15-17-24-46)59-41-42-60(62)69-59/h15-21,23-28,31-32,35-44,65H,2-14,22,45H2,1H3/b53-51-,54-52-,55-51-,56-52-,61-57-,61-59-,62-58-,62-60-.
What are the key properties of 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene?
2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene has a molecular weight of 922.25 g/mol, XLogP of 16.17, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexadecoxyphenyl)-17-phenyl-7,12-bis(2-pyridin-2-ylethynyl)-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-undecaene is sourced from PubChem (CID 135488183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).