lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate

C131H121B2BrCl4LiN21O21S5 — CID 160684840

About lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate

lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate (PubChem CID 160684840) has the molecular formula C131H121B2BrCl4LiN21O21S5 and a molecular weight of 2736.15 g/mol. Its IUPAC name is lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate.

Molecular Properties

• Compound Name: lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate
• PubChem CID: 160684840
• Molecular Formula: C131H121B2BrCl4LiN21O21S5
• Molecular Weight: 2736.15 g/mol
• Exact Mass: 2731.59
• IUPAC Name: lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate
• SMILES: CC(C)OB(OC(C)C)OC(C)C.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.[CH2-]CCC.[H][H].[Li+]
• InChI: InChI=1S/C31H22N6O5S.C24H19N5O2S.C18H12ClN3O2S.C14H12BNO4S.C14H10BrNO2S.C9H21BO3.C7H4ClNO3.C6H8N2.C4H2Cl2N2.C4H9.Li.H2/c38-31(21-13-15-24(16-14-21)37(39)40)35-23-8-6-7-22(17-23)34-30-18-28(32-20-33-30)27-19-36(29-12-5-4-11-26(27)29)43(41,42)25-9-2-1-3-10-25;25-17-7-6-8-18(13-17)28-24-14-22(26-16-27-24)21-15-29(23-12-5-4-11-20(21)23)32(30,31)19-9-2-1-3-10-19;19-18-10-16(20-12-21-18)15-11-22(17-9-5-4-8-14(15)17)25(23,24)13-6-2-1-3-7-13;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-7(2)11-10(12-8(3)4)13-9(5)6;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;5-3-1-4(6)8-2-7-3;1-3-4-2;;/h1-20H,(H,35,38)(H,32,33,34);1-16H,25H2,(H,26,27,28);1-12H;1-10,17-18H;1-10H;7-9H,1-6H3;1-4H;1-4H,7-8H2;1-2H;1,3-4H2,2H3;;1H/q;;;;;;;;;-1;+1
• InChIKey: WIALQKLNRYFWFN-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 601.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 30
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2736.15
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate?

The IUPAC name of lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate (CID 160684840) is lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate.

What is the SMILES notation for lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate?

The canonical SMILES for lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate is CC(C)OB(OC(C)C)OC(C)C.Clc1cc(Cl)ncn1.Nc1cccc(N)c1.Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1.O=C(Cl)c1ccc([N+](=O)[O-])cc1.O=C(Nc1cccc(Nc2cc(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)ncn2)c1)c1ccc([N+](=O)[O-])cc1.O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)ncn2)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(B(O)O)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(Br)c2ccccc21.[CH2-]CCC.[H][H].[Li+].

What is the InChIKey of lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate?

The InChIKey is WIALQKLNRYFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N6O5S.C24H19N5O2S.C18H12ClN3O2S.C14H12BNO4S.C14H10BrNO2S.C9H21BO3.C7H4ClNO3.C6H8N2.C4H2Cl2N2.C4H9.Li.H2/c38-31(21-13-15-24(16-14-21)37(39)40)35-23-8-6-7-22(17-23)34-30-18-28(32-20-33-30)27-19-36(29-12-5-4-11-26(27)29)43(41,42)25-9-2-1-3-10-25;25-17-7-6-8-18(13-17)28-24-14-22(26-16-27-24)21-15-29(23-12-5-4-11-20(21)23)32(30,31)19-9-2-1-3-10-19;19-18-10-16(20-12-21-18)15-11-22(17-9-5-4-8-14(15)17)25(23,24)13-6-2-1-3-7-13;17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11;15-13-10-16(14-9-5-4-8-12(13)14)19(17,18)11-6-2-1-3-7-11;1-7(2)11-10(12-8(3)4)13-9(5)6;8-7(10)5-1-3-6(4-2-5)9(11)12;7-5-2-1-3-6(8)4-5;5-3-1-4(6)8-2-7-3;1-3-4-2;;/h1-20H,(H,35,38)(H,32,33,34);1-16H,25H2,(H,26,27,28);1-12H;1-10,17-18H;1-10H;7-9H,1-6H3;1-4H;1-4H,7-8H2;1-2H;1,3-4H2,2H3;;1H/q;;;;;;;;;-1;+1;.

What are the key properties of lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate?

lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate has a molecular weight of 2736.15 g/mol, XLogP of 24.81, 30 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;benzene-1,3-diamine;1-(benzenesulfonyl)-3-bromoindole;1-(benzenesulfonyl)-3-(6-chloropyrimidin-4-yl)indole;[1-(benzenesulfonyl)indol-3-yl]boronic acid;N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]amino]phenyl]-4-nitrobenzamide;3-N-[6-[1-(benzenesulfonyl)indol-3-yl]pyrimidin-4-yl]benzene-1,3-diamine;butane;4,6-dichloropyrimidine;molecular hydrogen;4-nitrobenzoyl chloride;tripropan-2-yl borate is sourced from PubChem (CID 160684840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).