8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one

C131H114N16O12S — CID 158360391

IUPAC8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one
SMILESCCCCCCCCNc1cc(OC)c2nc(-c3ccc(N(CC)CC)cc3O)nc3c2c1C(=O)c1ccccc1-3.CNS(=O)(=O)Nc1ccccc1-c1nc2c3c(c(NCCO)ccc3n1)C(=O)c1ccccc1-2.Cc1ccc2c3c(nc(-c4cc5ccccc5cc4O)nc13)-c1cccc(Nc3ccccc3)c1C2=O.Cc1cccc(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c3nc(-c4cc5ccccc5cc4O)nc4c3c2C(=O)c2ccccc2-4)n1
InChIInChI=1S/C41H32N4O3.C34H40N4O3.C32H21N3O2.C24H21N5O4S/c1-23-10-9-15-34(42-23)43-31-22-33(48-27-18-16-26(17-19-27)41(2,3)4)38-36-35(31)39(47)29-14-8-7-13-28(29)37(36)44-40(45-38)30-20-24-11-5-6-12-25(24)21-32(30)46;1-5-8-9-10-11-14-19-35-26-21-28(41-4)32-30-29(26)33(40)24-16-13-12-15-23(24)31(30)36-34(37-32)25-18-17-22(20-27(25)39)38(6-2)7-3;1-18-14-15-23-28-29(18)34-32(24-16-19-8-5-6-9-20(19)17-26(24)36)35-30(28)22-12-7-13-25(27(22)31(23)37)33-21-10-3-2-4-11-21;1-25-34(32,33)29-17-9-5-4-8-16(17)24-27-19-11-10-18(26-12-13-30)21-20(19)22(28-24)14-6-2-3-7-15(14)23(21)31/h5-22,46H,1-4H3,(H,42,43);12-13,15-18,20-21,35,39H,5-11,14,19H2,1-4H3;2-17,33,36H,1H3;2-11,25-26,29-30H,12-13H2,1H3
InChIKeyGTJXEYNETQVYHF-UHFFFAOYSA-N
MW2136.52 g/mol
LogP27.95
Rot. Bonds28

About 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one

8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one (PubChem CID 158360391) has the molecular formula C131H114N16O12S and a molecular weight of 2136.52 g/mol. Its IUPAC name is 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one.

Molecular Properties

Compound Name8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one
PubChem CID158360391
Molecular FormulaC131H114N16O12S
Molecular Weight2136.52 g/mol
Exact Mass2134.85
IUPAC Name8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one
SMILESCCCCCCCCNc1cc(OC)c2nc(-c3ccc(N(CC)CC)cc3O)nc3c2c1C(=O)c1ccccc1-3.CNS(=O)(=O)Nc1ccccc1-c1nc2c3c(c(NCCO)ccc3n1)C(=O)c1ccccc1-2.Cc1ccc2c3c(nc(-c4cc5ccccc5cc4O)nc13)-c1cccc(Nc3ccccc3)c1C2=O.Cc1cccc(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c3nc(-c4cc5ccccc5cc4O)nc4c3c2C(=O)c2ccccc2-4)n1
InChIInChI=1S/C41H32N4O3.C34H40N4O3.C32H21N3O2.C24H21N5O4S/c1-23-10-9-15-34(42-23)43-31-22-33(48-27-18-16-26(17-19-27)41(2,3)4)38-36-35(31)39(47)29-14-8-7-13-28(29)37(36)44-40(45-38)30-20-24-11-5-6-12-25(24)21-32(30)46;1-5-8-9-10-11-14-19-35-26-21-28(41-4)32-30-29(26)33(40)24-16-13-12-15-23(24)31(30)36-34(37-32)25-18-17-22(20-27(25)39)38(6-2)7-3;1-18-14-15-23-28-29(18)34-32(24-16-19-8-5-6-9-20(19)17-26(24)36)35-30(28)22-12-7-13-25(27(22)31(23)37)33-21-10-3-2-4-11-21;1-25-34(32,33)29-17-9-5-4-8-16(17)24-27-19-11-10-18(26-12-13-30)21-20(19)22(28-24)14-6-2-3-7-15(14)23(21)31/h5-22,46H,1-4H3,(H,42,43);12-13,15-18,20-21,35,39H,5-11,14,19H2,1-4H3;2-17,33,36H,1H3;2-11,25-26,29-30H,12-13H2,1H3
InChIKeyGTJXEYNETQVYHF-UHFFFAOYSA-N
XLogP27.95
TPSA393.23 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds28
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002136.52
LogP ≤ 527.95
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one?
The IUPAC name of 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one (CID 158360391) is 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one.
What is the SMILES notation for 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one?
The canonical SMILES for 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one is CCCCCCCCNc1cc(OC)c2nc(-c3ccc(N(CC)CC)cc3O)nc3c2c1C(=O)c1ccccc1-3.CNS(=O)(=O)Nc1ccccc1-c1nc2c3c(c(NCCO)ccc3n1)C(=O)c1ccccc1-2.Cc1ccc2c3c(nc(-c4cc5ccccc5cc4O)nc13)-c1cccc(Nc3ccccc3)c1C2=O.Cc1cccc(Nc2cc(Oc3ccc(C(C)(C)C)cc3)c3nc(-c4cc5ccccc5cc4O)nc4c3c2C(=O)c2ccccc2-4)n1.
What is the InChIKey of 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one?
The InChIKey is GTJXEYNETQVYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N4O3.C34H40N4O3.C32H21N3O2.C24H21N5O4S/c1-23-10-9-15-34(42-23)43-31-22-33(48-27-18-16-26(17-19-27)41(2,3)4)38-36-35(31)39(47)29-14-8-7-13-28(29)37(36)44-40(45-38)30-20-24-11-5-6-12-25(24)21-32(30)46;1-5-8-9-10-11-14-19-35-26-21-28(41-4)32-30-29(26)33(40)24-16-13-12-15-23(24)31(30)36-34(37-32)25-18-17-22(20-27(25)39)38(6-2)7-3;1-18-14-15-23-28-29(18)34-32(24-16-19-8-5-6-9-20(19)17-26(24)36)35-30(28)22-12-7-13-25(27(22)31(23)37)33-21-10-3-2-4-11-21;1-25-34(32,33)29-17-9-5-4-8-16(17)24-27-19-11-10-18(26-12-13-30)21-20(19)22(28-24)14-6-2-3-7-15(14)23(21)31/h5-22,46H,1-4H3,(H,42,43);12-13,15-18,20-21,35,39H,5-11,14,19H2,1-4H3;2-17,33,36H,1H3;2-11,25-26,29-30H,12-13H2,1H3.
What are the key properties of 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one?
8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one has a molecular weight of 2136.52 g/mol, XLogP of 27.95, 28 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-2-(3-hydroxynaphthalen-2-yl)-4-methylbenzo[e]perimidin-7-one;4-(4-tert-butylphenoxy)-2-(3-hydroxynaphthalen-2-yl)-6-[(6-methyl-2-pyridinyl)amino]benzo[e]perimidin-7-one;2-[4-(diethylamino)-2-hydroxyphenyl]-4-methoxy-6-(octylamino)benzo[e]perimidin-7-one;6-(2-hydroxyethylamino)-2-[2-(methylsulfamoylamino)phenyl]benzo[e]perimidin-7-one is sourced from PubChem (CID 158360391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).