2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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

C43H25FN6S — CID 136609859

IUPAC2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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
SMILESFc1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccn5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C43H25FN6S/c44-28-12-10-27(11-13-28)41-35-20-21-37(50-35)42(33-8-2-5-25-46-33)36-18-16-31(48-36)30(15-14-29-7-1-4-24-45-29)32-17-19-38(49-32)43(34-9-3-6-26-47-34)40-23-22-39(41)51-40/h1-13,16-26,48H/b31-30-,32-30-,41-35-,41-39-,42-36-,42-37-,43-38-,43-40-
InChIKeyKFQKILDGIKDBNK-OFBWKVRFSA-N
MW676.78 g/mol
LogP10.11
Rot. Bonds3

About 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 136609859) has the molecular formula C43H25FN6S and a molecular weight of 676.78 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 CID136609859
Molecular FormulaC43H25FN6S
Molecular Weight676.78 g/mol
Exact Mass676.18
IUPAC Name2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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
SMILESFc1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccn5)c5ccc2s5)C=C4)C=C3)cc1
InChIInChI=1S/C43H25FN6S/c44-28-12-10-27(11-13-28)41-35-20-21-37(50-35)42(33-8-2-5-25-46-33)36-18-16-31(48-36)30(15-14-29-7-1-4-24-45-29)32-17-19-38(49-32)43(34-9-3-6-26-47-34)40-23-22-39(41)51-40/h1-13,16-26,48H/b31-30-,32-30-,41-35-,41-39-,42-36-,42-37-,43-38-,43-40-
InChIKeyKFQKILDGIKDBNK-OFBWKVRFSA-N
XLogP10.11
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.78
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 136609859) is 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 Fc1ccc(-c2c3nc(c(-c4ccccn4)c4ccc([nH]4)c(C#Cc4ccccn4)c4nc(c(-c5ccccn5)c5ccc2s5)C=C4)C=C3)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 KFQKILDGIKDBNK-OFBWKVRFSA-N. The full InChI is InChI=1S/C43H25FN6S/c44-28-12-10-27(11-13-28)41-35-20-21-37(50-35)42(33-8-2-5-25-46-33)36-18-16-31(48-36)30(15-14-29-7-1-4-24-45-29)32-17-19-38(49-32)43(34-9-3-6-26-47-34)40-23-22-39(41)51-40/h1-13,16-26,48H/b31-30-,32-30-,41-35-,41-39-,42-36-,42-37-,43-38-,43-40-.
What are the key properties of 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 676.78 g/mol, XLogP of 10.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7,17-dipyridin-2-yl-12-(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 136609859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).