3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

C149H132BF3N8O8PS+7 — CID 160783134

IUPAC3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1.CC1=[N+](C2CCCCC2)COc2c(C)cccc21.Cc1cccc(C)c1[N+]1=Cc2ccc3ccccc3c2OC1.Cc1cccc2c1OC[N+](c1ccc(B(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2
InChIInChI=1S/C27H23BNO.C27H23NO2P.C27H20NO.C20H18NO.C16H13F3NO.C16H13N2OS.C16H22NO/c1-21-9-8-10-22-19-29(20-30-27(21)22)26-17-15-25(16-18-26)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25;1-14-6-5-7-15(2)19(14)21-12-17-11-10-16-8-3-4-9-18(16)20(17)22-13-21;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19;1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17;1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14/h2-19H,20H2,1H3;2-19H,20H2,1H3;1-14,16-17H,15,18H2;3-12H,13H2,1-2H3;2-9H,10H2,1H3;2-9H,11H2,1H3;6-7,10,14H,3-5,8-9,11H2,1-2H3/q7*+1
InChIKeyCRSXPBYWMTZWLC-UHFFFAOYSA-N
MW2293.59 g/mol
LogP30.29
Rot. Bonds15

About 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium

3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (PubChem CID 160783134) has the molecular formula C149H132BF3N8O8PS+7 and a molecular weight of 2293.59 g/mol. Its IUPAC name is 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.

Molecular Properties

Compound Name3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
PubChem CID160783134
Molecular FormulaC149H132BF3N8O8PS+7
Molecular Weight2293.59 g/mol
Exact Mass2291.96
IUPAC Name3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
SMILESC1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1.CC1=[N+](C2CCCCC2)COc2c(C)cccc21.Cc1cccc(C)c1[N+]1=Cc2ccc3ccccc3c2OC1.Cc1cccc2c1OC[N+](c1ccc(B(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2
InChIInChI=1S/C27H23BNO.C27H23NO2P.C27H20NO.C20H18NO.C16H13F3NO.C16H13N2OS.C16H22NO/c1-21-9-8-10-22-19-29(20-30-27(21)22)26-17-15-25(16-18-26)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25;1-14-6-5-7-15(2)19(14)21-12-17-11-10-16-8-3-4-9-18(16)20(17)22-13-21;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19;1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17;1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14/h2-19H,20H2,1H3;2-19H,20H2,1H3;1-14,16-17H,15,18H2;3-12H,13H2,1-2H3;2-9H,10H2,1H3;2-9H,11H2,1H3;6-7,10,14H,3-5,8-9,11H2,1-2H3/q7*+1
InChIKeyCRSXPBYWMTZWLC-UHFFFAOYSA-N
XLogP30.29
TPSA126.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms171
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002293.59
LogP ≤ 530.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium with MolForge

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Related Compounds

3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium
CID 91211856
3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium
CID 22968152
3-(4-methoxyphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium
CID 22968135
anthracene;1,3-diphenylbenzene;bis(9H-fluorene);methane;naphthalene;phenanthrene;triphenylene;1,4-xylene
CID 159089276
2-methyl-7-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1-benzofuran
CID 151016098
2-(4-naphthalen-1-ylphenyl)-6-[4-[4-(trifluoromethyl)phenyl]phenyl]naphthalene
CID 169293477
8-(7-diphenylphosphoryldibenzofuran-3-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17,19,21-decaene
CID 126501832
N-(9H-fluoren-2-yl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-9H-fluoren-2-amine;N-[4-[4-[4-(4-methylphenyl)-N-[4-(4-methylphenyl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;2-N-naphthalen-1-yl-2-N-phenyl-7-N,7-N-bis(4-phenylphenyl)-9H-fluorene-2,7-diamine;1-N,1-N,4-N-triphenyl-4-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]benzene-1,4-diamine
CID 158984824
2-bis(4-methylphenyl)phosphoryl-7-bis[4-(trifluoromethyl)phenyl]phosphorylphenanthrene
CID 88865175
N-(2-naphthalen-1-ylnaphthalen-1-yl)-N-(4-phenylphenyl)-9H-fluoren-3-amine
CID 176588293
10-(6-diphenylphosphorylnaphthalen-2-yl)-2,13-dioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 126501789
1-[[4-[4-[naphthalen-1-yl(phenyl)phosphoryl]phenyl]phenyl]-phenylphosphoryl]naphthalene
CID 58982863

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The IUPAC name of 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium (CID 160783134) is 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium.
What is the SMILES notation for 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The canonical SMILES for 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is C1=[N+](c2ccc3c(c2)Cc2ccccc2-3)COc2c1cccc2-c1ccccc1.CC1=[N+](C2CCCCC2)COc2c(C)cccc21.Cc1cccc(C)c1[N+]1=Cc2ccc3ccccc3c2OC1.Cc1cccc2c1OC[N+](c1ccc(B(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(C(F)(F)F)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(P(=O)(c3ccccc3)c3ccccc3)cc1)=C2.Cc1cccc2c1OC[N+](c1ccc(SC#N)cc1)=C2.
What is the InChIKey of 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
The InChIKey is CRSXPBYWMTZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BNO.C27H23NO2P.C27H20NO.C20H18NO.C16H13F3NO.C16H13N2OS.C16H22NO/c1-21-9-8-10-22-19-29(20-30-27(21)22)26-17-15-25(16-18-26)28(23-11-4-2-5-12-23)24-13-6-3-7-14-24;1-21-9-8-10-22-19-28(20-30-27(21)22)23-15-17-26(18-16-23)31(29,24-11-4-2-5-12-24)25-13-6-3-7-14-25;1-2-7-19(8-3-1)26-12-6-10-21-17-28(18-29-27(21)26)23-13-14-25-22(16-23)15-20-9-4-5-11-24(20)25;1-14-6-5-7-15(2)19(14)21-12-17-11-10-16-8-3-4-9-18(16)20(17)22-13-21;1-11-3-2-4-12-9-20(10-21-15(11)12)14-7-5-13(6-8-14)16(17,18)19;1-12-3-2-4-13-9-18(11-19-16(12)13)14-5-7-15(8-6-14)20-10-17;1-12-7-6-10-15-13(2)17(11-18-16(12)15)14-8-4-3-5-9-14/h2-19H,20H2,1H3;2-19H,20H2,1H3;1-14,16-17H,15,18H2;3-12H,13H2,1-2H3;2-9H,10H2,1H3;2-9H,11H2,1H3;6-7,10,14H,3-5,8-9,11H2,1-2H3/q7*+1.
What are the key properties of 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium?
3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium has a molecular weight of 2293.59 g/mol, XLogP of 30.29, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4,8-dimethyl-2H-1,3-benzoxazin-3-ium;3-(2,6-dimethylphenyl)-2H-benzo[h][1,3]benzoxazin-3-ium;3-(4-diphenylphosphorylphenyl)-8-methyl-2H-1,3-benzoxazin-3-ium;3-(9H-fluoren-2-yl)-8-phenyl-2H-1,3-benzoxazin-3-ium;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl]-diphenylborane;[4-(8-methyl-2H-1,3-benzoxazin-3-ium-3-yl)phenyl] thiocyanate;8-methyl-3-[4-(trifluoromethyl)phenyl]-2H-1,3-benzoxazin-3-ium is sourced from PubChem (CID 160783134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).