4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

C32H21FN4S — CID 153328673

IUPAC4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESFc1cc(-c2nc3c(s2)c2cnccc2n3C(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1
InChIInChI=1S/C32H21FN4S/c33-28-20-22(16-19-35-28)31-36-30-29(38-31)26-21-34-18-17-27(26)37(30)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyFQUFMTQLLGZYKV-UHFFFAOYSA-N
MW512.61 g/mol
LogP7.69
Rot. Bonds5

About 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene

4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (PubChem CID 153328673) has the molecular formula C32H21FN4S and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
PubChem CID153328673
Molecular FormulaC32H21FN4S
Molecular Weight512.61 g/mol
Exact Mass512.15
IUPAC Name4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
SMILESFc1cc(-c2nc3c(s2)c2cnccc2n3C(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1
InChIInChI=1S/C32H21FN4S/c33-28-20-22(16-19-35-28)31-36-30-29(38-31)26-21-34-18-17-27(26)37(30)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H
InChIKeyFQUFMTQLLGZYKV-UHFFFAOYSA-N
XLogP7.69
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene (CID 153328673) is 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is Fc1cc(-c2nc3c(s2)c2cnccc2n3C(c2ccccc2)(c2ccccc2)c2ccccc2)ccn1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
The InChIKey is FQUFMTQLLGZYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21FN4S/c33-28-20-22(16-19-35-28)31-36-30-29(38-31)26-21-34-18-17-27(26)37(30)32(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21H.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene?
4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene has a molecular weight of 512.61 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-7-trityl-3-thia-5,7,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene is sourced from PubChem (CID 153328673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).