2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine

C27H26F3NO2S — CID 167480879

IUPAC2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
SMILESFC(F)(F)Oc1ccc(SNC2CCOC(C3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C27H26F3NO2S/c28-27(29,30)33-21-11-13-22(14-12-21)34-31-20-15-16-32-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2
InChIKeyBFEIEIBYJMNTNG-UHFFFAOYSA-N
MW485.57 g/mol
LogP6.66
Rot. Bonds5

About 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine

2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine (PubChem CID 167480879) has the molecular formula C27H26F3NO2S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine.

Molecular Properties

Compound Name2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
PubChem CID167480879
Molecular FormulaC27H26F3NO2S
Molecular Weight485.57 g/mol
Exact Mass485.16
IUPAC Name2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine
SMILESFC(F)(F)Oc1ccc(SNC2CCOC(C3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C27H26F3NO2S/c28-27(29,30)33-21-11-13-22(14-12-21)34-31-20-15-16-32-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2
InChIKeyBFEIEIBYJMNTNG-UHFFFAOYSA-N
XLogP6.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine?
The IUPAC name of 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine (CID 167480879) is 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine.
What is the SMILES notation for 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine?
The canonical SMILES for 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine is FC(F)(F)Oc1ccc(SNC2CCOC(C3c4ccccc4CCc4ccccc43)C2)cc1.
What is the InChIKey of 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine?
The InChIKey is BFEIEIBYJMNTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO2S/c28-27(29,30)33-21-11-13-22(14-12-21)34-31-20-15-16-32-25(17-20)26-23-7-3-1-5-18(23)9-10-19-6-2-4-8-24(19)26/h1-8,11-14,20,25-26,31H,9-10,15-17H2.
What are the key properties of 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine?
2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine has a molecular weight of 485.57 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]sulfanyloxan-4-amine is sourced from PubChem (CID 167480879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).