disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

C180H202BrCl4NNa2O25S7 — CID 160783270

About disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione

disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (PubChem CID 160783270) has the molecular formula C180H202BrCl4NNa2O25S7 and a molecular weight of 3271.74 g/mol. Its IUPAC name is disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

Molecular Properties

• Compound Name: disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
• PubChem CID: 160783270
• Molecular Formula: C180H202BrCl4NNa2O25S7
• Molecular Weight: 3271.74 g/mol
• Exact Mass: 3266.03
• IUPAC Name: disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione
• SMILES: Brc1ccccc1.C.CCc1[c-]c(C)cc(CC)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)cc1.CCc1cc(C)cc(CC)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)cc1.CCc1cc(C)cc(CC)c1Cc1ccc(C(c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)c2ccccc2S(=O)(=O)O)cc1.CCc1cc(C)cc(CC)c1Cc1ccccc1.CCc1cc(C)cc(CC)c1N.CO.CS(=O)(=O)O.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=Cc1ccccc1S(=O)(=O)[O-].O=S(=O)(O)O.O=S=O.[Na+].[Na+]
• InChI: InChI=1S/C43H48O3S.2C43H46O3S.C18H22.C11H17N.C7H6O4S.C6H5Br.C6Cl4O2.CH4O3S.CH4O.CH4.2Na.H2O4S.O2S/c3*1-7-33-23-29(5)24-34(8-2)40(33)27-31-15-19-37(20-16-31)43(39-13-11-12-14-42(39)47(44,45)46)38-21-17-32(18-22-38)28-41-35(9-3)25-30(6)26-36(41)10-4;1-4-16-11-14(3)12-17(5-2)18(16)13-15-9-7-6-8-10-15;1-4-9-6-8(3)7-10(5-2)11(9)12;8-5-6-3-1-2-4-7(6)12(9,10)11;7-6-4-2-1-3-5-6;7-1-2(8)6(12)4(10)3(9)5(1)11;1-5(2,3)4;1-2;;;;1-5(2,3)4;1-3-2/h11-26,43H,7-10,27-28H2,1-6H3,(H,44,45,46);11-25H,7-10,27-28H2,1-6H3,(H,44,45,46);11-26H,7-10,27-28H2,1-6H3;6-12H,4-5,13H2,1-3H3;6-7H,4-5,12H2,1-3H3;1-5H,(H,9,10,11);1-5H;;1H3,(H,2,3,4);2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;;;;;;2*+1;;/p-2
• InChIKey: VCMIPBKIEHLUKV-UHFFFAOYSA-L
• XLogP: 34.66
• TPSA: 486.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 42
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3271.74
LogP ≤ 5	34.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?

The IUPAC name of disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione (CID 160783270) is disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione.

What is the SMILES notation for disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?

The canonical SMILES for disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is Brc1ccccc1.C.CCc1[c-]c(C)cc(CC)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)cc1.CCc1cc(C)cc(CC)c1Cc1ccc(C(=C2C=CC=C[C+]2S(=O)(=O)[O-])c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)cc1.CCc1cc(C)cc(CC)c1Cc1ccc(C(c2ccc(Cc3c(CC)cc(C)cc3CC)cc2)c2ccccc2S(=O)(=O)O)cc1.CCc1cc(C)cc(CC)c1Cc1ccccc1.CCc1cc(C)cc(CC)c1N.CO.CS(=O)(=O)O.O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl.O=Cc1ccccc1S(=O)(=O)[O-].O=S(=O)(O)O.O=S=O.[Na+].[Na+].

What is the InChIKey of disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?

The InChIKey is VCMIPBKIEHLUKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C43H48O3S.2C43H46O3S.C18H22.C11H17N.C7H6O4S.C6H5Br.C6Cl4O2.CH4O3S.CH4O.CH4.2Na.H2O4S.O2S/c3*1-7-33-23-29(5)24-34(8-2)40(33)27-31-15-19-37(20-16-31)43(39-13-11-12-14-42(39)47(44,45)46)38-21-17-32(18-22-38)28-41-35(9-3)25-30(6)26-36(41)10-4;1-4-16-11-14(3)12-17(5-2)18(16)13-15-9-7-6-8-10-15;1-4-9-6-8(3)7-10(5-2)11(9)12;8-5-6-3-1-2-4-7(6)12(9,10)11;7-6-4-2-1-3-5-6;7-1-2(8)6(12)4(10)3(9)5(1)11;1-5(2,3)4;1-2;;;;1-5(2,3)4;1-3-2/h11-26,43H,7-10,27-28H2,1-6H3,(H,44,45,46);11-25H,7-10,27-28H2,1-6H3,(H,44,45,46);11-26H,7-10,27-28H2,1-6H3;6-12H,4-5,13H2,1-3H3;6-7H,4-5,12H2,1-3H3;1-5H,(H,9,10,11);1-5H;;1H3,(H,2,3,4);2H,1H3;1H4;;;(H2,1,2,3,4);/q;;;;;;;;;;;2*+1;;/p-2.

What are the key properties of disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione?

disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione has a molecular weight of 3271.74 g/mol, XLogP of 34.66, 42 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-benzyl-1,3-diethyl-5-methylbenzene;2-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methyl]benzenesulfonic acid;6-[bis[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;bromobenzene;2,6-diethyl-4-methylaniline;6-[[4-[(2,6-diethyl-4-methylbenzene-5-id-1-yl)methyl]phenyl]-[4-[(2,6-diethyl-4-methylphenyl)methyl]phenyl]methylidene]cyclohexa-2,4-diene-1-sulfonate;2-formylbenzenesulfonate;methane;methanesulfonic acid;methanol;sulfur dioxide;sulfuric acid;2,3,5,6-tetrachlorocyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 160783270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).