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-1,3,5,7,9,11,13,15,17,19-decaene

C62H61N5OS — CID 90809125

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-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc(s3)=C(c3ccccc3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2[nH]3)cc1
InChIInChI=1S/C62H61N5OS/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/h15-21,23-28,31-32,35-44,65-67H,2-14,22,45H2,1H3
InChIKeyXPKYFDIBMSTQCC-UHFFFAOYSA-N
MW924.27 g/mol
LogP11.69
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-1,3,5,7,9,11,13,15,17,19-decaene

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-1,3,5,7,9,11,13,15,17,19-decaene (PubChem CID 90809125) has the molecular formula C62H61N5OS and a molecular weight of 924.27 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-1,3,5,7,9,11,13,15,17,19-decaene.

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-1,3,5,7,9,11,13,15,17,19-decaene
PubChem CID90809125
Molecular FormulaC62H61N5OS
Molecular Weight924.27 g/mol
Exact Mass923.46
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-1,3,5,7,9,11,13,15,17,19-decaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc(s3)=C(c3ccccc3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2[nH]3)cc1
InChIInChI=1S/C62H61N5OS/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/h15-21,23-28,31-32,35-44,65-67H,2-14,22,45H2,1H3
InChIKeyXPKYFDIBMSTQCC-UHFFFAOYSA-N
XLogP11.69
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.27
LogP ≤ 511.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-1,3,5,7,9,11,13,15,17,19-decaene 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-1,3,5,7,9,11,13,15,17,19-decaene?
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-1,3,5,7,9,11,13,15,17,19-decaene (CID 90809125) 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-1,3,5,7,9,11,13,15,17,19-decaene.
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-1,3,5,7,9,11,13,15,17,19-decaene?
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-1,3,5,7,9,11,13,15,17,19-decaene is CCCCCCCCCCCCCCCCOc1ccc(C2=c3ccc(s3)=C(c3ccccc3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2[nH]3)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-1,3,5,7,9,11,13,15,17,19-decaene?
The InChIKey is XPKYFDIBMSTQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H61N5OS/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/h15-21,23-28,31-32,35-44,65-67H,2-14,22,45H2,1H3.
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-1,3,5,7,9,11,13,15,17,19-decaene?
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-1,3,5,7,9,11,13,15,17,19-decaene has a molecular weight of 924.27 g/mol, XLogP of 11.69, 18 rotatable bonds, 3 hydrogen bond donors, and 4 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-1,3,5,7,9,11,13,15,17,19-decaene is sourced from PubChem (CID 90809125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).