[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

C30H21F3N2O3S — CID 89063972

IUPAC[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4C4=CCCC=C4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C30H21F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h2,4-19H,1,3H2
InChIKeySAVIDKOUXAPQFH-UHFFFAOYSA-N
MW546.57 g/mol
LogP7.94
Rot. Bonds5

About [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate

[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 89063972) has the molecular formula C30H21F3N2O3S and a molecular weight of 546.57 g/mol. Its IUPAC name is [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
PubChem CID89063972
Molecular FormulaC30H21F3N2O3S
Molecular Weight546.57 g/mol
Exact Mass546.12
IUPAC Name[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4C4=CCCC=C4)cc3)ccc2c1)C(F)(F)F
InChIInChI=1S/C30H21F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h2,4-19H,1,3H2
InChIKeySAVIDKOUXAPQFH-UHFFFAOYSA-N
XLogP7.94
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate (CID 89063972) is [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc2cc(-c3ccc(-c4nc5ccccc5n4C4=CCCC=C4)cc3)ccc2c1)C(F)(F)F.
What is the InChIKey of [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is SAVIDKOUXAPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F3N2O3S/c31-30(32,33)39(36,37)38-26-17-16-23-18-22(14-15-24(23)19-26)20-10-12-21(13-11-20)29-34-27-8-4-5-9-28(27)35(29)25-6-2-1-3-7-25/h2,4-19H,1,3H2.
What are the key properties of [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate?
[6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 546.57 g/mol, XLogP of 7.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(1-cyclohexa-1,5-dien-1-ylbenzimidazol-2-yl)phenyl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89063972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).