2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene

C47H27FN6S — CID 91372953

IUPAC2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESFc1ccc(C2=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2s3)cc1
InChIInChI=1S/C47H27FN6S/c48-32-12-10-31(11-13-32)47-44-25-24-42(54-44)37(18-15-34-8-2-5-29-50-34)40-21-20-39(52-40)36(17-14-33-7-1-4-28-49-33)41-22-23-43(53-41)38(45-26-27-46(47)55-45)19-16-35-9-3-6-30-51-35/h1-13,20-30,52-54H
InChIKeyYHUDWDGQWLTWOX-UHFFFAOYSA-N
MW726.84 g/mol
LogP5.37
Rot. Bonds1

About 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene

2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene (PubChem CID 91372953) has the molecular formula C47H27FN6S and a molecular weight of 726.84 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene
PubChem CID91372953
Molecular FormulaC47H27FN6S
Molecular Weight726.84 g/mol
Exact Mass726.20
IUPAC Name2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene
SMILESFc1ccc(C2=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2s3)cc1
InChIInChI=1S/C47H27FN6S/c48-32-12-10-31(11-13-32)47-44-25-24-42(54-44)37(18-15-34-8-2-5-29-50-34)40-21-20-39(52-40)36(17-14-33-7-1-4-28-49-33)41-22-23-43(53-41)38(45-26-27-46(47)55-45)19-16-35-9-3-6-30-51-35/h1-13,20-30,52-54H
InChIKeyYHUDWDGQWLTWOX-UHFFFAOYSA-N
XLogP5.37
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene with MolForge

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Related Compounds

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CID 102089211
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The IUPAC name of 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene (CID 91372953) is 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene.
What is the SMILES notation for 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The canonical SMILES for 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene is Fc1ccc(C2=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc([nH]3)C(C#Cc3ccccn3)=c3ccc([nH]3)=C(C#Cc3ccccn3)c3ccc2s3)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
The InChIKey is YHUDWDGQWLTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27FN6S/c48-32-12-10-31(11-13-32)47-44-25-24-42(54-44)37(18-15-34-8-2-5-29-50-34)40-21-20-39(52-40)36(17-14-33-7-1-4-28-49-33)41-22-23-43(53-41)38(45-26-27-46(47)55-45)19-16-35-9-3-6-30-51-35/h1-13,20-30,52-54H.
What are the key properties of 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene?
2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene has a molecular weight of 726.84 g/mol, XLogP of 5.37, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7,12,17-tris(2-pyridin-2-ylethynyl)-21-thia-22,23,24-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6,8,10,12,14,16,18-decaene is sourced from PubChem (CID 91372953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).