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

C180H182F3N15O16S2 — CID 159580642

IUPAC6-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
SMILESCC.CC.CC.CC.CC(C)(C)C(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(nc(-c5cc6ccccc6cc5O)nc24)-c2ccccc2C3=O)cc1.CCCCN(CCCC)c1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)c(O)c1.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.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C49H54N4O3.C44H44N4O6S.C44H37N3O3.C35H23F3N4O4S.4C2H6/c1-8-10-27-53(28-11-9-2)34-23-26-38(40(54)29-34)47-51-44-36-19-15-16-20-37(36)46(55)42-39(50-33-17-13-12-14-18-33)30-41(45(52-47)43(42)44)56-35-24-21-32(22-25-35)49(6,7)31-48(3,4)5;1-43(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;1-43(2,3)44(4,5)28-19-21-30(22-20-28)50-36-25-34(45-29-15-7-6-8-16-29)37-38-39(31-17-11-12-18-32(31)41(37)49)46-42(47-40(36)38)33-23-26-13-9-10-14-27(26)24-35(33)48;1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;4*1-2/h12-26,29-30,50,54H,8-11,27-28,31H2,1-7H3;9-24,45,48H,25H2,1-8H3;6-25,45,48H,1-5H3;2-19,39,42H,1H3;4*1-2H3
InChIKeyMIYZEOJIPMQRSA-UHFFFAOYSA-N
MW2932.65 g/mol
LogP46.96
Rot. Bonds38

About 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

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 (PubChem CID 159580642) has the molecular formula C180H182F3N15O16S2 and a molecular weight of 2932.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID159580642
Molecular FormulaC180H182F3N15O16S2
Molecular Weight2932.65 g/mol
Exact Mass2930.33
IUPAC Name6-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
SMILESCC.CC.CC.CC.CC(C)(C)C(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(nc(-c5cc6ccccc6cc5O)nc24)-c2ccccc2C3=O)cc1.CCCCN(CCCC)c1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)c(O)c1.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.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C49H54N4O3.C44H44N4O6S.C44H37N3O3.C35H23F3N4O4S.4C2H6/c1-8-10-27-53(28-11-9-2)34-23-26-38(40(54)29-34)47-51-44-36-19-15-16-20-37(36)46(55)42-39(50-33-17-13-12-14-18-33)30-41(45(52-47)43(42)44)56-35-24-21-32(22-25-35)49(6,7)31-48(3,4)5;1-43(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;1-43(2,3)44(4,5)28-19-21-30(22-20-28)50-36-25-34(45-29-15-7-6-8-16-29)37-38-39(31-17-11-12-18-32(31)41(37)49)46-42(47-40(36)38)33-23-26-13-9-10-14-27(26)24-35(33)48;1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;4*1-2/h12-26,29-30,50,54H,8-11,27-28,31H2,1-7H3;9-24,45,48H,25H2,1-8H3;6-25,45,48H,1-5H3;2-19,39,42H,1H3;4*1-2H3
InChIKeyMIYZEOJIPMQRSA-UHFFFAOYSA-N
XLogP46.96
TPSA410.94 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms216
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002932.65
LogP ≤ 546.96
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC.CC.CC.CC(C)(C)C(C)(C)c1ccc(Oc2cc(Nc3ccccc3)c3c4c(nc(-c5cc6ccccc6cc5O)nc24)-c2ccccc2C3=O)cc1.CCCCN(CCCC)c1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccc(C(C)(C)CC(C)(C)C)cc5)c4n2)C(=O)c2ccccc2-3)c(O)c1.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.Cc1ccc(-c2nc3c4c(c(Nc5ccccc5)cc(Oc5ccccc5)c4n2)C(=O)c2ccccc2-3)c(NS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is MIYZEOJIPMQRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N4O3.C44H44N4O6S.C44H37N3O3.C35H23F3N4O4S.4C2H6/c1-8-10-27-53(28-11-9-2)34-23-26-38(40(54)29-34)47-51-44-36-19-15-16-20-37(36)46(55)42-39(50-33-17-13-12-14-18-33)30-41(45(52-47)43(42)44)56-35-24-21-32(22-25-35)49(6,7)31-48(3,4)5;1-43(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;1-43(2,3)44(4,5)28-19-21-30(22-20-28)50-36-25-34(45-29-15-7-6-8-16-29)37-38-39(31-17-11-12-18-32(31)41(37)49)46-42(47-40(36)38)33-23-26-13-9-10-14-27(26)24-35(33)48;1-20-16-17-25(26(18-20)42-47(44,45)35(36,37)38)34-40-31-23-14-8-9-15-24(23)33(43)29-27(39-21-10-4-2-5-11-21)19-28(32(41-34)30(29)31)46-22-12-6-3-7-13-22;4*1-2/h12-26,29-30,50,54H,8-11,27-28,31H2,1-7H3;9-24,45,48H,25H2,1-8H3;6-25,45,48H,1-5H3;2-19,39,42H,1H3;4*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 2932.65 g/mol, XLogP of 46.96, 38 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159580642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).