(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane

C131H108CuF9IN11O11-3 — CID 158840401

IUPAC(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
SMILESC1=C[N-]c2c3c(ccc2=C1)=CC=C[N-]3.C[C@H](Cn1c(C(F)(F)F)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.F[C-](F)F.O=c1ccn2c(c1O)-c1ncc(C(F)(F)F)n1C[C@@H]2C(c1ccccc1)c1ccccc1.[Cu]
InChIInChI=1S/C32H27F3N2O3.C31H27IN2O3.C31H28N2O3.C24H18F3N3O2.C12H8N2.CF3.Cu/c1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-37-27(32(33,34)35)19-36-31(37)30-29(26(38)17-18-39-30)40-21-23-11-5-2-6-12-23;1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-34-27(32)19-33-31(34)30-29(26(35)17-18-36-30)37-21-23-11-5-2-6-12-23;1-23(28(25-13-7-3-8-14-25)26-15-9-4-10-16-26)21-33-19-18-32-31(33)30-29(27(34)17-20-35-30)36-22-24-11-5-2-6-12-24;25-24(26,27)19-13-28-23-21-22(32)18(31)11-12-29(21)17(14-30(19)23)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1(3)4;/h2-19,22,28H,20-21H2,1H3;2-19,22,28H,20-21H2,1H3;2-20,23,28H,21-22H2,1H3;1-13,17,20,32H,14H2;1-8H;;/q;;;;-2;-1;/t2*22-;23-;17-;;;/m1111.../s1
InChIKeyQBRBYKOGIGCCPD-MLQWBZANSA-N
MW2373.80 g/mol
LogP29.75
Rot. Bonds30

About (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane

(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane (PubChem CID 158840401) has the molecular formula C131H108CuF9IN11O11-3 and a molecular weight of 2373.80 g/mol. Its IUPAC name is (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane.

Molecular Properties

Compound Name(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
PubChem CID158840401
Molecular FormulaC131H108CuF9IN11O11-3
Molecular Weight2373.80 g/mol
Exact Mass2371.64
IUPAC Name(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane
SMILESC1=C[N-]c2c3c(ccc2=C1)=CC=C[N-]3.C[C@H](Cn1c(C(F)(F)F)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.F[C-](F)F.O=c1ccn2c(c1O)-c1ncc(C(F)(F)F)n1C[C@@H]2C(c1ccccc1)c1ccccc1.[Cu]
InChIInChI=1S/C32H27F3N2O3.C31H27IN2O3.C31H28N2O3.C24H18F3N3O2.C12H8N2.CF3.Cu/c1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-37-27(32(33,34)35)19-36-31(37)30-29(26(38)17-18-39-30)40-21-23-11-5-2-6-12-23;1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-34-27(32)19-33-31(34)30-29(26(35)17-18-36-30)37-21-23-11-5-2-6-12-23;1-23(28(25-13-7-3-8-14-25)26-15-9-4-10-16-26)21-33-19-18-32-31(33)30-29(27(34)17-20-35-30)36-22-24-11-5-2-6-12-24;25-24(26,27)19-13-28-23-21-22(32)18(31)11-12-29(21)17(14-30(19)23)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1(3)4;/h2-19,22,28H,20-21H2,1H3;2-19,22,28H,20-21H2,1H3;2-20,23,28H,21-22H2,1H3;1-13,17,20,32H,14H2;1-8H;;/q;;;;-2;-1;/t2*22-;23-;17-;;;/m1111.../s1
InChIKeyQBRBYKOGIGCCPD-MLQWBZANSA-N
XLogP29.75
TPSA260.03 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms164
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002373.80
LogP ≤ 529.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane?
The IUPAC name of (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane (CID 158840401) is (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane.
What is the SMILES notation for (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane?
The canonical SMILES for (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane is C1=C[N-]c2c3c(ccc2=C1)=CC=C[N-]3.C[C@H](Cn1c(C(F)(F)F)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1c(I)cnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.C[C@H](Cn1ccnc1-c1occc(=O)c1OCc1ccccc1)C(c1ccccc1)c1ccccc1.F[C-](F)F.O=c1ccn2c(c1O)-c1ncc(C(F)(F)F)n1C[C@@H]2C(c1ccccc1)c1ccccc1.[Cu].
What is the InChIKey of (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane?
The InChIKey is QBRBYKOGIGCCPD-MLQWBZANSA-N. The full InChI is InChI=1S/C32H27F3N2O3.C31H27IN2O3.C31H28N2O3.C24H18F3N3O2.C12H8N2.CF3.Cu/c1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-37-27(32(33,34)35)19-36-31(37)30-29(26(38)17-18-39-30)40-21-23-11-5-2-6-12-23;1-22(28(24-13-7-3-8-14-24)25-15-9-4-10-16-25)20-34-27(32)19-33-31(34)30-29(26(35)17-18-36-30)37-21-23-11-5-2-6-12-23;1-23(28(25-13-7-3-8-14-25)26-15-9-4-10-16-26)21-33-19-18-32-31(33)30-29(27(34)17-20-35-30)36-22-24-11-5-2-6-12-24;25-24(26,27)19-13-28-23-21-22(32)18(31)11-12-29(21)17(14-30(19)23)20(15-7-3-1-4-8-15)16-9-5-2-6-10-16;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1(3)4;/h2-19,22,28H,20-21H2,1H3;2-19,22,28H,20-21H2,1H3;2-20,23,28H,21-22H2,1H3;1-13,17,20,32H,14H2;1-8H;;/q;;;;-2;-1;/t2*22-;23-;17-;;;/m1111.../s1.
What are the key properties of (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane?
(8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane has a molecular weight of 2373.80 g/mol, XLogP of 29.75, 30 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-benzhydryl-13-hydroxy-5-(trifluoromethyl)-3,6,9-triazatricyclo[7.4.0.02,6]trideca-1(13),2,4,10-tetraen-12-one;copper;2-[5-iodo-1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]imidazol-2-yl]-3-phenylmethoxypyran-4-one;2-[1-[(2S)-2-methyl-3,3-diphenylpropyl]-5-(trifluoromethyl)imidazol-2-yl]-3-phenylmethoxypyran-4-one;1,10-phenanthroline-1,10-diide;trifluoromethane is sourced from PubChem (CID 158840401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).