2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

C78H56F12N8O6 — CID 161020556

IUPAC2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1.c1cncc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccnc2)C5)c1
InChIInChI=1S/C28H20F6N2O2.C26H16F6N2O2.C24H20N4O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33;1-3-20(11-25-7-1)27-13-18-6-5-17-10-23-19(9-22(17)24(18)30-16-27)14-28(15-29-23)21-4-2-8-26-12-21/h1-12H,13-16H2;1-8H,9-12H2;1-12H,13-16H2
InChIKeyTYHQMIGZEJEMTB-UHFFFAOYSA-N
MW1429.33 g/mol
LogP18.32
Rot. Bonds6

About 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine

2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (PubChem CID 161020556) has the molecular formula C78H56F12N8O6 and a molecular weight of 1429.33 g/mol. Its IUPAC name is 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.

Molecular Properties

Compound Name2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
PubChem CID161020556
Molecular FormulaC78H56F12N8O6
Molecular Weight1429.33 g/mol
Exact Mass1428.41
IUPAC Name2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine
SMILESFC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1.c1cncc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccnc2)C5)c1
InChIInChI=1S/C28H20F6N2O2.C26H16F6N2O2.C24H20N4O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33;1-3-20(11-25-7-1)27-13-18-6-5-17-10-23-19(9-22(17)24(18)30-16-27)14-28(15-29-23)21-4-2-8-26-12-21/h1-12H,13-16H2;1-8H,9-12H2;1-12H,13-16H2
InChIKeyTYHQMIGZEJEMTB-UHFFFAOYSA-N
XLogP18.32
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.33
LogP ≤ 518.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine with MolForge

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Related Compounds

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CID 176457286
5,20-bis[(E)-2-(4-methoxy-1-naphthyl)vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457387
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CID 139095340
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CID 157968613
4,5-Dimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(2,4,6-trimethylphenyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5,9-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-phenylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium
CID 158096257
6-[3,8-Bis[3-(trifluoromethyl)phenyl]-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;6-(3,8-dipyridin-3-yl-2,4,7,9-tetrahydro-[1,3]oxazino[6,5-g][1,3]benzoxazin-5-yl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 158128552
4,5-Dimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium;4,5-dimethyl-12-(trifluoromethyl)benzo[f][1,7]phenanthrolin-5-ium;12-methoxy-4,5-dimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9,12-tetramethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,12-trimethylbenzo[f][1,7]phenanthrolin-5-ium;4,5,9-trimethyl-12-propan-2-ylbenzo[f][1,7]phenanthrolin-5-ium
CID 158559512
2-(2,4-difluoro-6-methylphenyl)-4-methoxy-1-methylpyridin-1-ium;1-(2,5-dimethylphenyl)-2-methylisoquinolin-2-ium;2-(4-fluoro-2-methylphenyl)-1-methyl-5-(trifluoromethyl)pyridin-1-ium;1-(5-methoxy-2-methylphenyl)-2-methylisoquinolin-2-ium;N,N,4-trimethyl-3-(2-methylisoquinolin-2-ium-1-yl)aniline
CID 158562228
2-(3,5-difluoro-2-methylphenyl)-1,3,6-trimethylpyrazin-1-ium;2-(2,4-dimethylphenyl)-1,3,6-trimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-1,3,6-trimethylpyrazin-1-ium;2-(4-methoxy-2-methylphenyl)-1,3,6-trimethylpyrazin-1-ium;3-methyl-N,N-diphenyl-4-(1,3,6-trimethylpyrazin-1-ium-2-yl)aniline;1,3,6-trimethyl-2-(2-methyl-4-phenylphenyl)pyrazin-1-ium;1,3,6-trimethyl-2-(2-methyl-5-phenylphenyl)pyrazin-1-ium;1,3,6-trimethyl-2-(2-methylphenyl)pyrazin-1-ium;1,3,6-trimethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazin-1-ium;N,N,3-trimethyl-4-(1,3,6-trimethylpyrazin-1-ium-2-yl)aniline
CID 158652582
N,N-diphenylnaphtho[2,1-f]quinolin-12-amine;12-(3-methoxy-5-methylphenyl)naphtho[2,1-f]quinoline;12-[3-methyl-5-(trifluoromethyl)phenyl]naphtho[2,1-f]quinoline;4-(4-naphtho[2,1-f]quinolin-12-ylphenyl)-N,N-diphenylaniline;N-phenyl-N-(2,3,4-trifluorophenyl)naphtho[2,1-f]quinolin-12-amine
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3-(3,5-Dimethoxy-2-methylphenyl)-2-methylbenzo[g]isoquinolin-2-ium;2-methyl-3-(2-methyl-5-phenoxyphenyl)benzo[g]isoquinolin-2-ium;2-methyl-8-(trifluoromethyl)-3-(2,3,5-trimethylphenyl)benzo[g]isoquinolin-2-ium;2,5,10-trimethyl-3-(2-methylphenyl)benzo[g]isoquinolin-2-ium
CID 158793075

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The IUPAC name of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine (CID 161020556) is 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine.
What is the SMILES notation for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The canonical SMILES for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is FC(F)(F)c1cccc(N2COc3c(ccc4c5c(ccc34)CN(c3cccc(C(F)(F)F)c3)CO5)C2)c1.Fc1cc(F)c(N2COc3cc4cc5c(cc4cc3C2)CN(c2c(F)cc(F)cc2F)CO5)c(F)c1.c1cncc(N2COc3cc4ccc5c(c4cc3C2)OCN(c2cccnc2)C5)c1.
What is the InChIKey of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
The InChIKey is TYHQMIGZEJEMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F6N2O2.C26H16F6N2O2.C24H20N4O2/c29-27(30,31)19-3-1-5-21(11-19)35-13-17-7-9-24-23(25(17)37-15-35)10-8-18-14-36(16-38-26(18)24)22-6-2-4-20(12-22)28(32,33)34;27-17-5-19(29)25(20(30)6-17)33-9-15-1-13-2-16-10-34(26-21(31)7-18(28)8-22(26)32)12-36-24(16)4-14(13)3-23(15)35-11-33;1-3-20(11-25-7-1)27-13-18-6-5-17-10-23-19(9-22(17)24(18)30-16-27)14-28(15-29-23)21-4-2-8-26-12-21/h1-12H,13-16H2;1-8H,9-12H2;1-12H,13-16H2.
What are the key properties of 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine?
2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine has a molecular weight of 1429.33 g/mol, XLogP of 18.32, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[3-(trifluoromethyl)phenyl]-1,3,7,9-tetrahydro-[1,3]benzoxazino[8,7-h][1,3]benzoxazine;3,8-bis(2,4,6-trifluorophenyl)-2,4,7,9-tetrahydro-[1,3]benzoxazino[6,7-g][1,3]benzoxazine;3,10-dipyridin-3-yl-2,4,9,11-tetrahydro-[1,3]benzoxazino[7,6-h][1,3]benzoxazine is sourced from PubChem (CID 161020556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).