1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone

C61H53F3N2O4 — CID 157064947

IUPAC1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.O=C(c1ccccc1)C(O)c1ccccc1.OC(c1c2ccccc2cc2ccccc12)C(F)(F)F.c1ccc(C2OC2c2ccccc2)cc1
InChIInChI=1S/C17H18N2.C16H11F3O.C14H12O2.C14H12O/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h3-8H,9-11H2,1-2H3;1-9,15,20H;1-10,13,15H;1-10,13-14H
InChIKeyABTODDGLKPTLPO-UHFFFAOYSA-N
MW935.10 g/mol
LogP14.29
Rot. Bonds6

About 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone

1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone (PubChem CID 157064947) has the molecular formula C61H53F3N2O4 and a molecular weight of 935.10 g/mol. Its IUPAC name is 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone.

Molecular Properties

Compound Name1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone
PubChem CID157064947
Molecular FormulaC61H53F3N2O4
Molecular Weight935.10 g/mol
Exact Mass934.40
IUPAC Name1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone
SMILESCc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.O=C(c1ccccc1)C(O)c1ccccc1.OC(c1c2ccccc2cc2ccccc12)C(F)(F)F.c1ccc(C2OC2c2ccccc2)cc1
InChIInChI=1S/C17H18N2.C16H11F3O.C14H12O2.C14H12O/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h3-8H,9-11H2,1-2H3;1-9,15,20H;1-10,13,15H;1-10,13-14H
InChIKeyABTODDGLKPTLPO-UHFFFAOYSA-N
XLogP14.29
TPSA76.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.10
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone?
The IUPAC name of 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone (CID 157064947) is 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone.
What is the SMILES notation for 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone?
The canonical SMILES for 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone is Cc1ccc2c(c1)CN1CN2Cc2cc(C)ccc21.O=C(c1ccccc1)C(O)c1ccccc1.OC(c1c2ccccc2cc2ccccc12)C(F)(F)F.c1ccc(C2OC2c2ccccc2)cc1.
What is the InChIKey of 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone?
The InChIKey is ABTODDGLKPTLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2.C16H11F3O.C14H12O2.C14H12O/c1-12-3-5-16-14(7-12)9-18-11-19(16)10-15-8-13(2)4-6-17(15)18;17-16(18,19)15(20)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h3-8H,9-11H2,1-2H3;1-9,15,20H;1-10,13,15H;1-10,13-14H.
What are the key properties of 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone?
1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone has a molecular weight of 935.10 g/mol, XLogP of 14.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-yl-2,2,2-trifluoroethanol;5,13-dimethyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene;2,3-diphenyloxirane;2-hydroxy-1,2-diphenylethanone is sourced from PubChem (CID 157064947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).