2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate

C25H25F3O4S — CID 134909655

IUPAC2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
SMILESCc1c(C(C)(C)C)[o+]c2c(c1-c1ccccc1)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O.CHF3O3S/c1-16-21(18-11-6-5-7-12-18)20-15-14-17-10-8-9-13-19(17)22(20)25-23(16)24(2,3)4;2-1(3,4)8(5,6)7/h5-13H,14-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyRJNWERAPBDFNJU-UHFFFAOYSA-M
MW478.53 g/mol
LogP6.65
Rot. Bonds1

About 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate

2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate (PubChem CID 134909655) has the molecular formula C25H25F3O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
PubChem CID134909655
Molecular FormulaC25H25F3O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
SMILESCc1c(C(C)(C)C)[o+]c2c(c1-c1ccccc1)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C24H25O.CHF3O3S/c1-16-21(18-11-6-5-7-12-18)20-15-14-17-10-8-9-13-19(17)22(20)25-23(16)24(2,3)4;2-1(3,4)8(5,6)7/h5-13H,14-15H2,1-4H3;(H,5,6,7)/q+1;/p-1
InChIKeyRJNWERAPBDFNJU-UHFFFAOYSA-M
XLogP6.65
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Naphtho(1,2-b)pyrylium, 5,6-dihydro-2,4-diphenyl-, tetrafluoroborate(1-) (1:1)
CID 3040956
AG-G-77560
CID 2778031
Dibenzo(c,h)xanthylium, 5,6,8,9-tetrahydro-, perchlorate
CID 201688
13-Phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 2776426
2,4-Diphenyl-5,6,7,8-tetrahydro-1-benzopyran-1-ium trifluoromethanesulfonate
CID 2737141
2,6-Ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate
CID 10370173
Flavylium triflate
CID 11783222
2,6-Di-tert-butyl-4-phenylpyrylium trifluoromethanesulfonate
CID 12656018
30,39-Dioxoniatridecacyclo[26.18.2.03,44.06,43.08,41.011,40.013,38.016,37.018,35.021,34.023,32.026,31.029,46]octatetraconta-1(46),2,6,8(41),11,13(38),16(37),17,21,23(32),26(31),27,29,33,35,39,42,44-octadecaene;bis(trifluoromethanesulfonate)
CID 12957297
2-Oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene;trifluoromethanesulfonate
CID 12957299
2-(1,1-Dimethylethyl)-5,6-dihydro-4-phenyl-naphtho[1,2-b]pyrylium trifluoromethanesulfonate
CID 13087381
7-Phenyl-6,8,9,10-tetrahydro-5H-benzo[h]cyclopenta[b]chromenium trifluoromethanesulfonate
CID 44888072

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The IUPAC name of 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate (CID 134909655) is 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate is Cc1c(C(C)(C)C)[o+]c2c(c1-c1ccccc1)CCc1ccccc1-2.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
The InChIKey is RJNWERAPBDFNJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25O.CHF3O3S/c1-16-21(18-11-6-5-7-12-18)20-15-14-17-10-8-9-13-19(17)22(20)25-23(16)24(2,3)4;2-1(3,4)8(5,6)7/h5-13H,14-15H2,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate?
2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate has a molecular weight of 478.53 g/mol, XLogP of 6.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 134909655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).