6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide

C117H86N12O7 — CID 160542540

IUPAC6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1.Cc1cc(C)c(C(=O)Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)c(C)c1.Cc1cccc2c1-c1ncnc3cccc(c13)C2=O.Cc1nc2c3c(cc4ccccc4c3n1)C(=O)c1ccccc1-2.O=C1c2ccccc2-c2nc(-c3ccccc3)nc3cccc1c23
InChIInChI=1S/C35H33N3O2.C25H19N3O2.C21H12N2O.C20H12N2O.C16H10N2O/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39;1-13-10-14(2)20(15(3)11-13)25(30)28-19-9-8-18-21-22(19)24(29)17-7-5-4-6-16(17)23(21)27-12-26-18;24-20-15-10-5-4-9-14(15)19-18-16(20)11-6-12-17(18)22-21(23-19)13-7-2-1-3-8-13;1-11-21-18-13-7-3-2-6-12(13)10-16-17(18)19(22-11)14-8-4-5-9-15(14)20(16)23;1-9-4-2-5-10-13(9)15-14-11(16(10)19)6-3-7-12(14)17-8-18-15/h8-19,38H,7H2,1-6H3;4-12H,1-3H3,(H,28,30);1-12H;2-10H,1H3;2-8H,1H3
InChIKeyQWZDCCJZLXZIKP-UHFFFAOYSA-N
MW1772.05 g/mol
LogP25.97
Rot. Bonds9

About 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide

6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide (PubChem CID 160542540) has the molecular formula C117H86N12O7 and a molecular weight of 1772.05 g/mol. Its IUPAC name is 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide.

Molecular Properties

Compound Name6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide
PubChem CID160542540
Molecular FormulaC117H86N12O7
Molecular Weight1772.05 g/mol
Exact Mass1770.67
IUPAC Name6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide
SMILESCCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1.Cc1cc(C)c(C(=O)Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)c(C)c1.Cc1cccc2c1-c1ncnc3cccc(c13)C2=O.Cc1nc2c3c(cc4ccccc4c3n1)C(=O)c1ccccc1-2.O=C1c2ccccc2-c2nc(-c3ccccc3)nc3cccc1c23
InChIInChI=1S/C35H33N3O2.C25H19N3O2.C21H12N2O.C20H12N2O.C16H10N2O/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39;1-13-10-14(2)20(15(3)11-13)25(30)28-19-9-8-18-21-22(19)24(29)17-7-5-4-6-16(17)23(21)27-12-26-18;24-20-15-10-5-4-9-14(15)19-18-16(20)11-6-12-17(18)22-21(23-19)13-7-2-1-3-8-13;1-11-21-18-13-7-3-2-6-12(13)10-16-17(18)19(22-11)14-8-4-5-9-15(14)20(16)23;1-9-4-2-5-10-13(9)15-14-11(16(10)19)6-3-7-12(14)17-8-18-15/h8-19,38H,7H2,1-6H3;4-12H,1-3H3,(H,28,30);1-12H;2-10H,1H3;2-8H,1H3
InChIKeyQWZDCCJZLXZIKP-UHFFFAOYSA-N
XLogP25.97
TPSA264.61 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.05
LogP ≤ 525.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide with MolForge

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Related Compounds

Lihouidine
CID 11411035
1-[4-[4-[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]oxybenzoyl]piperazin-1-yl]ethanone
CID 164514771
N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 21015581
N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 90915595
6-anilino-2-[4-(dibutylamino)-2-hydroxyphenyl]-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-7-one;6-anilino-2-(3-hydroxynaphthalen-2-yl)-4-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;N-[2-[6-anilino-7-oxo-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-2-yl]-4,5-dimethoxyphenyl]methanesulfonamide;ethane
CID 159580642
7-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-hydroxy-6-methoxyquinoline-3-carboxamide;6-[3-(2,2-dimethylpropanoylamino)phenyl]-N-hydroxy-8-methoxy-4-(trifluoromethyl)quinoline-3-carboxamide;N-hydroxy-6,7-dimethoxyquinoline-3-carboxamide;N-hydroxy-6,7-dimethoxy-4-(trifluoromethyl)quinoline-3-carboxamide;N-hydroxy-8-methoxy-6-[2-(1-methylcyclohexyl)-2-oxoethyl]-4-(trifluoromethyl)quinoline-3-carboxamide;N-hydroxy-7-(2-pyridin-2-ylethyl)quinoline-3-carboxamide
CID 159764475
6-anilino-2-(2,6-dihydroxyphenyl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-7-one;6-anilino-2-[4-(dimethylamino)-2-hydroxyphenyl]-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]benzo[e]perimidin-7-one;6-anilino-2-(3-hydroxynaphthalen-2-yl)-4-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;N-[2-(6-anilino-7-oxo-4-phenoxybenzo[e]perimidin-2-yl)-5-methylphenyl]-1,1,1-trifluoromethanesulfonamide;ethane
CID 161224563
1-acetyl-N-[7-ethoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]acridine-2-carboxamide
CID 77844239
N-[7-ethoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-2-propanoylacridine-1-carboxamide
CID 77844240
N-[7-ethoxy-4-[3-(trifluoromethyl)anilino]quinazolin-6-yl]-1-propanoylacridine-2-carboxamide
CID 77844370
6-(4-Methylanilino)-4-(4-methylphenoxy)benzo[e]perimidin-7-one
CID 20752033
6-(2,4-Dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one
CID 20752058

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide?
The IUPAC name of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide (CID 160542540) is 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide.
What is the SMILES notation for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide?
The canonical SMILES for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide is CCC(C)(C)c1ccc(Oc2cc(Nc3ccc(C)cc3C)c3c4c(nc(C)nc24)-c2ccccc2C3=O)cc1.Cc1cc(C)c(C(=O)Nc2ccc3ncnc4c3c2C(=O)c2ccccc2-4)c(C)c1.Cc1cccc2c1-c1ncnc3cccc(c13)C2=O.Cc1nc2c3c(cc4ccccc4c3n1)C(=O)c1ccccc1-2.O=C1c2ccccc2-c2nc(-c3ccccc3)nc3cccc1c23.
What is the InChIKey of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide?
The InChIKey is QWZDCCJZLXZIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O2.C25H19N3O2.C21H12N2O.C20H12N2O.C16H10N2O/c1-7-35(5,6)23-13-15-24(16-14-23)40-29-19-28(38-27-17-12-20(2)18-21(27)3)30-31-32(36-22(4)37-33(29)31)25-10-8-9-11-26(25)34(30)39;1-13-10-14(2)20(15(3)11-13)25(30)28-19-9-8-18-21-22(19)24(29)17-7-5-4-6-16(17)23(21)27-12-26-18;24-20-15-10-5-4-9-14(15)19-18-16(20)11-6-12-17(18)22-21(23-19)13-7-2-1-3-8-13;1-11-21-18-13-7-3-2-6-12(13)10-16-17(18)19(22-11)14-8-4-5-9-15(14)20(16)23;1-9-4-2-5-10-13(9)15-14-11(16(10)19)6-3-7-12(14)17-8-18-15/h8-19,38H,7H2,1-6H3;4-12H,1-3H3,(H,28,30);1-12H;2-10H,1H3;2-8H,1H3.
What are the key properties of 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide?
6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide has a molecular weight of 1772.05 g/mol, XLogP of 25.97, 9 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dimethylanilino)-2-methyl-4-[4-(2-methylbutan-2-yl)phenoxy]benzo[e]perimidin-7-one;11-methylbenzo[e]perimidin-7-one;11-methyl-10,12-diazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaen-2-one;2-phenylbenzo[e]perimidin-7-one;2,4,6-trimethyl-N-(7-oxobenzo[e]perimidin-6-yl)benzamide is sourced from PubChem (CID 160542540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).