2-(4-fluorophenyl)-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

C26H16FN3S — CID 10432323

IUPAC2-(4-fluorophenyl)-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(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C26H16FN3S/c27-17-3-1-16(2-4-17)26-24-11-9-21(30-24)14-20-6-5-18(28-20)13-19-7-8-22(29-19)15-23-10-12-25(26)31-23/h1-15,28H/b18-13-,19-13-,20-14-,21-14-,22-15-,23-15-,26-24-,26-25-
InChIKeyYJKNXFPXGMBMMU-QRTOLFQKSA-N
MW421.50 g/mol
LogP7.20
Rot. Bonds1

About 2-(4-fluorophenyl)-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)-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 10432323) has the molecular formula C26H16FN3S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-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)-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 CID10432323
Molecular FormulaC26H16FN3S
Molecular Weight421.50 g/mol
Exact Mass421.10
IUPAC Name2-(4-fluorophenyl)-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(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1
InChIInChI=1S/C26H16FN3S/c27-17-3-1-16(2-4-17)26-24-11-9-21(30-24)14-20-6-5-18(28-20)13-19-7-8-22(29-19)15-23-10-12-25(26)31-23/h1-15,28H/b18-13-,19-13-,20-14-,21-14-,22-15-,23-15-,26-24-,26-25-
InChIKeyYJKNXFPXGMBMMU-QRTOLFQKSA-N
XLogP7.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-fluorophenyl)-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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Related Compounds

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Tetrasodium;4-[2,12,17-tris(4-sulfonatophenyl)-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-undecaen-7-yl]benzenesulfonate
CID 136130279
5,10,15,20-Tetrakis{2,3,5,6-tetrafluoro-4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)sulfanyl]phenyl}porphyrin
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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-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)-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 10432323) is 2-(4-fluorophenyl)-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)-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)-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(cc4ccc(cc5nc(cc6ccc2s6)C=C5)[nH]4)C=C3)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-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 YJKNXFPXGMBMMU-QRTOLFQKSA-N. The full InChI is InChI=1S/C26H16FN3S/c27-17-3-1-16(2-4-17)26-24-11-9-21(30-24)14-20-6-5-18(28-20)13-19-7-8-22(29-19)15-23-10-12-25(26)31-23/h1-15,28H/b18-13-,19-13-,20-14-,21-14-,22-15-,23-15-,26-24-,26-25-.
What are the key properties of 2-(4-fluorophenyl)-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)-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 421.50 g/mol, XLogP of 7.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-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 10432323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).