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(23),9,11,13(22),14,16,18-undecaene

C47H25FN6S — CID 10101412

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(23),9,11,13(22),14,16,18-undecaene
SMILESFc1ccc(-c2c3ccc([nH]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4nc(c(C#Cc5ccccn5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C47H25FN6S/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/h1-13,20-30,54H/b39-36-,40-37-,41-36-,42-37-,43-38-,45-38-,47-44-,47-46-
InChIKeyVNOAKRQUCXMASY-UZRDCDLVSA-N
MW724.82 g/mol
LogP9.58
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(23),9,11,13(22),14,16,18-undecaene

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(23),9,11,13(22),14,16,18-undecaene (PubChem CID 10101412) has the molecular formula C47H25FN6S and a molecular weight of 724.82 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(23),9,11,13(22),14,16,18-undecaene.

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(23),9,11,13(22),14,16,18-undecaene
PubChem CID10101412
Molecular FormulaC47H25FN6S
Molecular Weight724.82 g/mol
Exact Mass724.18
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(23),9,11,13(22),14,16,18-undecaene
SMILESFc1ccc(-c2c3ccc([nH]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4nc(c(C#Cc5ccccn5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C47H25FN6S/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/h1-13,20-30,54H/b39-36-,40-37-,41-36-,42-37-,43-38-,45-38-,47-44-,47-46-
InChIKeyVNOAKRQUCXMASY-UZRDCDLVSA-N
XLogP9.58
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 59.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(23),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-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(23),9,11,13(22),14,16,18-undecaene?
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(23),9,11,13(22),14,16,18-undecaene (CID 10101412) 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(23),9,11,13(22),14,16,18-undecaene.
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(23),9,11,13(22),14,16,18-undecaene?
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(23),9,11,13(22),14,16,18-undecaene is Fc1ccc(-c2c3ccc([nH]3)c(C#Cc3ccccn3)c3nc(c(C#Cc4ccccn4)c4nc(c(C#Cc5ccccn5)c5ccc2s5)C=C4)C=C3)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(23),9,11,13(22),14,16,18-undecaene?
The InChIKey is VNOAKRQUCXMASY-UZRDCDLVSA-N. The full InChI is InChI=1S/C47H25FN6S/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/h1-13,20-30,54H/b39-36-,40-37-,41-36-,42-37-,43-38-,45-38-,47-44-,47-46-.
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(23),9,11,13(22),14,16,18-undecaene?
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(23),9,11,13(22),14,16,18-undecaene has a molecular weight of 724.82 g/mol, XLogP of 9.58, 1 rotatable bonds, 1 hydrogen bond donors, and 6 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(23),9,11,13(22),14,16,18-undecaene is sourced from PubChem (CID 10101412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).