6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one

C152H139N17O18S — CID 158257470

IUPAC6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one
SMILESCC(C)(C)Oc1cc(Nc2ccccc2)c2c3c(nc(-c4ccccc4NCOc4ccccc4)nc13)-c1ccccc1C2=O.CCCCCCCCCCOC(=O)Nc1ccccc1-c1nc2c3c(c(Nc4ccc(C(C)(C)C)cc4)cc(C)c3n1)C(=O)c1ccccc1-2.COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)cc1OC.O=C1c2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3O)nc3ccc(Nc4ccc([N+](=O)[O-])cc4)c1c23
InChIInChI=1S/C44H44N4O6S.C43H48N4O3.C38H32N4O3.C27H15N5O6/c1-43(2,3)25-44(4,5)26-18-20-28(21-19-26)54-36-24-33(45-27-14-10-9-11-15-27)37-38-39(29-16-12-13-17-30(29)41(37)49)46-42(47-40(36)38)31-22-34(52-6)35(53-7)23-32(31)48-55(8,50)51;1-6-7-8-9-10-11-12-17-26-50-42(49)45-34-21-16-15-20-33(34)41-46-38-28(2)27-35(44-30-24-22-29(23-25-30)43(3,4)5)36-37(38)39(47-41)31-18-13-14-19-32(31)40(36)48;1-38(2,3)45-31-22-30(40-24-14-6-4-7-15-24)32-33-34(26-18-10-11-19-27(26)36(32)43)41-37(42-35(31)33)28-20-12-13-21-29(28)39-23-44-25-16-8-5-9-17-25;33-22-13-16(32(37)38)9-10-19(22)27-29-20-11-12-21(28-14-5-7-15(8-6-14)31(35)36)24-23(20)25(30-27)17-3-1-2-4-18(17)26(24)34/h9-24,45,48H,25H2,1-8H3;13-16,18-25,27,44H,6-12,17,26H2,1-5H3,(H,45,49);4-22,39-40H,23H2,1-3H3;1-13,28,33H
InChIKeyGHLOZABBBFUWES-UHFFFAOYSA-N
MW2523.95 g/mol
LogP36.34
Rot. Bonds37

About 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one

6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one (PubChem CID 158257470) has the molecular formula C152H139N17O18S and a molecular weight of 2523.95 g/mol. Its IUPAC name is 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one.

Molecular Properties

Compound Name6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one
PubChem CID158257470
Molecular FormulaC152H139N17O18S
Molecular Weight2523.95 g/mol
Exact Mass2522.02
IUPAC Name6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one
SMILESCC(C)(C)Oc1cc(Nc2ccccc2)c2c3c(nc(-c4ccccc4NCOc4ccccc4)nc13)-c1ccccc1C2=O.CCCCCCCCCCOC(=O)Nc1ccccc1-c1nc2c3c(c(Nc4ccc(C(C)(C)C)cc4)cc(C)c3n1)C(=O)c1ccccc1-2.COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)cc1OC.O=C1c2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3O)nc3ccc(Nc4ccc([N+](=O)[O-])cc4)c1c23
InChIInChI=1S/C44H44N4O6S.C43H48N4O3.C38H32N4O3.C27H15N5O6/c1-43(2,3)25-44(4,5)26-18-20-28(21-19-26)54-36-24-33(45-27-14-10-9-11-15-27)37-38-39(29-16-12-13-17-30(29)41(37)49)46-42(47-40(36)38)31-22-34(52-6)35(53-7)23-32(31)48-55(8,50)51;1-6-7-8-9-10-11-12-17-26-50-42(49)45-34-21-16-15-20-33(34)41-46-38-28(2)27-35(44-30-24-22-29(23-25-30)43(3,4)5)36-37(38)39(47-41)31-18-13-14-19-32(31)40(36)48;1-38(2,3)45-31-22-30(40-24-14-6-4-7-15-24)32-33-34(26-18-10-11-19-27(26)36(32)43)41-37(42-35(31)33)28-20-12-13-21-29(28)39-23-44-25-16-8-5-9-17-25;33-22-13-16(32(37)38)9-10-19(22)27-29-20-11-12-21(28-14-5-7-15(8-6-14)31(35)36)24-23(20)25(30-27)17-3-1-2-4-18(17)26(24)34/h9-24,45,48H,25H2,1-8H3;13-16,18-25,27,44H,6-12,17,26H2,1-5H3,(H,45,49);4-22,39-40H,23H2,1-3H3;1-13,28,33H
InChIKeyGHLOZABBBFUWES-UHFFFAOYSA-N
XLogP36.34
TPSA468.71 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds37
Heavy Atoms188
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002523.95
LogP ≤ 536.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one?
The IUPAC name of 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one (CID 158257470) is 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one.
What is the SMILES notation for 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one?
The canonical SMILES for 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one is CC(C)(C)Oc1cc(Nc2ccccc2)c2c3c(nc(-c4ccccc4NCOc4ccccc4)nc13)-c1ccccc1C2=O.CCCCCCCCCCOC(=O)Nc1ccccc1-c1nc2c3c(c(Nc4ccc(C(C)(C)C)cc4)cc(C)c3n1)C(=O)c1ccccc1-2.COc1cc(NS(C)(=O)=O)c(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)cc1OC.O=C1c2ccccc2-c2nc(-c3ccc([N+](=O)[O-])cc3O)nc3ccc(Nc4ccc([N+](=O)[O-])cc4)c1c23.
What is the InChIKey of 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one?
The InChIKey is GHLOZABBBFUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N4O6S.C43H48N4O3.C38H32N4O3.C27H15N5O6/c1-43(2,3)25-44(4,5)26-18-20-28(21-19-26)54-36-24-33(45-27-14-10-9-11-15-27)37-38-39(29-16-12-13-17-30(29)41(37)49)46-42(47-40(36)38)31-22-34(52-6)35(53-7)23-32(31)48-55(8,50)51;1-6-7-8-9-10-11-12-17-26-50-42(49)45-34-21-16-15-20-33(34)41-46-38-28(2)27-35(44-30-24-22-29(23-25-30)43(3,4)5)36-37(38)39(47-41)31-18-13-14-19-32(31)40(36)48;1-38(2,3)45-31-22-30(40-24-14-6-4-7-15-24)32-33-34(26-18-10-11-19-27(26)36(32)43)41-37(42-35(31)33)28-20-12-13-21-29(28)39-23-44-25-16-8-5-9-17-25;33-22-13-16(32(37)38)9-10-19(22)27-29-20-11-12-21(28-14-5-7-15(8-6-14)31(35)36)24-23(20)25(30-27)17-3-1-2-4-18(17)26(24)34/h9-24,45,48H,25H2,1-8H3;13-16,18-25,27,44H,6-12,17,26H2,1-5H3,(H,45,49);4-22,39-40H,23H2,1-3H3;1-13,28,33H.
What are the key properties of 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one?
6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one has a molecular weight of 2523.95 g/mol, XLogP of 36.34, 37 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-[(2-methylpropan-2-yl)oxy]-2-[2-(phenoxymethylamino)phenyl]benzo[e]perimidin-7-one;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;decyl N-[2-[6-(4-tert-butylanilino)-4-methyl-7-oxobenzo[e]perimidin-2-yl]phenyl]carbamate;2-(2-hydroxy-4-nitrophenyl)-6-(4-nitroanilino)benzo[e]perimidin-7-one is sourced from PubChem (CID 158257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).