10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one

C102H84N5O6+5 — CID 91404263

IUPAC10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one
SMILESC1=[N+](c2ccccc2)COc2c1cc1ccccc1c2-c1ccccc1.C1=[N+](c2ccccc2)COc2c1ccc1ccccc21.CC1(C)CCCc2ccc3c(c21)OC[N+](c1ccccc1)=C3.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CO2.O=C1c2ccccc2-c2c1ccc1c2OC[N+](c2ccccc2)=C1
InChIInChI=1S/C24H18NO.C21H14NO2.C20H22NO.C19H16NO.C18H14NO/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;23-20-17-9-5-4-8-16(17)19-18(20)11-10-14-12-22(13-24-21(14)19)15-6-2-1-3-7-15;1-20(2)12-6-7-15-10-11-16-13-21(14-22-19(16)18(15)20)17-8-4-3-5-9-17;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17;1-2-7-16(8-3-1)19-12-15-11-10-14-6-4-5-9-17(14)18(15)20-13-19/h1-16H,17H2;1-12H,13H2;3-5,8-11,13H,6-7,12,14H2,1-2H3;2-12H,13H2,1H3;1-12H,13H2/q5*+1
InChIKeyOMUUDZBUWKTISJ-UHFFFAOYSA-N
MW1475.82 g/mol
LogP22.26
Rot. Bonds6

About 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one

10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one (PubChem CID 91404263) has the molecular formula C102H84N5O6+5 and a molecular weight of 1475.82 g/mol. Its IUPAC name is 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one.

Molecular Properties

Compound Name10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one
PubChem CID91404263
Molecular FormulaC102H84N5O6+5
Molecular Weight1475.82 g/mol
Exact Mass1474.64
IUPAC Name10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one
SMILESC1=[N+](c2ccccc2)COc2c1cc1ccccc1c2-c1ccccc1.C1=[N+](c2ccccc2)COc2c1ccc1ccccc21.CC1(C)CCCc2ccc3c(c21)OC[N+](c1ccccc1)=C3.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CO2.O=C1c2ccccc2-c2c1ccc1c2OC[N+](c2ccccc2)=C1
InChIInChI=1S/C24H18NO.C21H14NO2.C20H22NO.C19H16NO.C18H14NO/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;23-20-17-9-5-4-8-16(17)19-18(20)11-10-14-12-22(13-24-21(14)19)15-6-2-1-3-7-15;1-20(2)12-6-7-15-10-11-16-13-21(14-22-19(16)18(15)20)17-8-4-3-5-9-17;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17;1-2-7-16(8-3-1)19-12-15-11-10-14-6-4-5-9-17(14)18(15)20-13-19/h1-16H,17H2;1-12H,13H2;3-5,8-11,13H,6-7,12,14H2,1-2H3;2-12H,13H2,1H3;1-12H,13H2/q5*+1
InChIKeyOMUUDZBUWKTISJ-UHFFFAOYSA-N
XLogP22.26
TPSA78.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.82
LogP ≤ 522.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one with MolForge

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Related Compounds

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CID 160783134
5-methyl-2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium;3-phenyl-2,7-dihydroindeno[1,2-f][4,1,2]benzoxadiazin-3-ium;3-phenyl-2H-indeno[1,2-f][4,1,2]benzoxadiazin-3-ium-7-one;2-phenyl-3,6,7,8-tetrahydrocyclopenta[g][4,1,2]benzoxadiazin-2-ium;trimethyl-(2-phenyl-3H-benzo[g][4,1,2]benzoxadiazin-2-ium-5-yl)silane;trimethyl-(2-phenyl-3H-benzo[h][4,1,2]benzoxadiazin-2-ium-5-yl)silane
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29-azaheptacyclo[15.12.0.02,14.03,11.04,9.019,28.020,25]nonacosa-1(29),2(14),3(11),4,6,8,12,17,19(28),20,22,24,26-tridecaen-10-one
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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one?
The IUPAC name of 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one (CID 91404263) is 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one.
What is the SMILES notation for 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one?
The canonical SMILES for 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one is C1=[N+](c2ccccc2)COc2c1cc1ccccc1c2-c1ccccc1.C1=[N+](c2ccccc2)COc2c1ccc1ccccc21.CC1(C)CCCc2ccc3c(c21)OC[N+](c1ccccc1)=C3.Cc1c2c(cc3ccccc13)C=[N+](c1ccccc1)CO2.O=C1c2ccccc2-c2c1ccc1c2OC[N+](c2ccccc2)=C1.
What is the InChIKey of 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one?
The InChIKey is OMUUDZBUWKTISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18NO.C21H14NO2.C20H22NO.C19H16NO.C18H14NO/c1-3-9-18(10-4-1)23-22-14-8-7-11-19(22)15-20-16-25(17-26-24(20)23)21-12-5-2-6-13-21;23-20-17-9-5-4-8-16(17)19-18(20)11-10-14-12-22(13-24-21(14)19)15-6-2-1-3-7-15;1-20(2)12-6-7-15-10-11-16-13-21(14-22-19(16)18(15)20)17-8-4-3-5-9-17;1-14-18-10-6-5-7-15(18)11-16-12-20(13-21-19(14)16)17-8-3-2-4-9-17;1-2-7-16(8-3-1)19-12-15-11-10-14-6-4-5-9-17(14)18(15)20-13-19/h1-16H,17H2;1-12H,13H2;3-5,8-11,13H,6-7,12,14H2,1-2H3;2-12H,13H2,1H3;1-12H,13H2/q5*+1.
What are the key properties of 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one?
10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one has a molecular weight of 1475.82 g/mol, XLogP of 22.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-3-phenyl-2,7,8,9-tetrahydrobenzo[h][1,3]benzoxazin-3-ium;3,10-diphenyl-2H-benzo[g][1,3]benzoxazin-3-ium;10-methyl-3-phenyl-2H-benzo[g][1,3]benzoxazin-3-ium;3-phenyl-2H-benzo[h][1,3]benzoxazin-3-ium;3-phenyl-2H-indeno[2,1-h][1,3]benzoxazin-3-ium-7-one is sourced from PubChem (CID 91404263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).