bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide

C152H150Br4N12O21S5+4 — CID 158141749

About bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide

bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide (PubChem CID 158141749) has the molecular formula C152H150Br4N12O21S5+4 and a molecular weight of 2960.89 g/mol. Its IUPAC name is bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide.

Molecular Properties

• Compound Name: bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide
• PubChem CID: 158141749
• Molecular Formula: C152H150Br4N12O21S5+4
• Molecular Weight: 2960.89 g/mol
• Exact Mass: 2954.64
• IUPAC Name: bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide
• SMILES: BrCc1ccc(N(c2ccccc2)c2ccccc2)cc1.C.C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1oc2ccccc2[n+]1CCO.Cc1sc2ccccc2[n+]1CCO.O=C1C(=Cc2oc3ccccc3[n+]2CCO)C(S)=C1C=C1Oc2ccccc2N1CCO.O=C1C(=Cc2oc3ccccc3[n+]2CCO)C(SCc2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1C=C1Oc2ccccc2N1CCO.O=C1C(=Cc2sc3ccccc3[n+]2CCO)C(O)=C1C=C1Oc2ccccc2N1CCO.OCCBr.OCCBr.[Br-]
• InChI: InChI=1S/C43H36N3O5S.2C24H20N2O5S.C19H16BrN.C10H12NO2.C10H12NOS.C8H7NO.C8H7NS.2C2H5BrO.2CH4.BrH/c47-25-23-44-36-15-7-9-17-38(36)50-40(44)27-34-42(49)35(28-41-45(24-26-48)37-16-8-10-18-39(37)51-41)43(34)52-29-30-19-21-33(22-20-30)46(31-11-3-1-4-12-31)32-13-5-2-6-14-32;27-11-9-25-17-5-1-3-7-19(17)31-21(25)13-15-23(29)16(24(15)30)14-22-26(10-12-28)18-6-2-4-8-20(18)32-22;27-11-9-25-17-5-1-3-7-19(17)30-21(25)13-15-23(29)16(24(15)32)14-22-26(10-12-28)18-6-2-4-8-20(18)31-22;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;2*1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;/h1-22,27-28,47-48H,23-26,29H2;2*1-8,13-14,27-28H,9-12H2;1-14H,15H2;2*2-5,12H,6-7H2,1H3;2*2-5H,1H3;2*4H,1-2H2;2*1H4;1H/q+1;;;;2*+1;;;;;;;/p+1
• InChIKey: PIPUVLFTHMSRLM-UHFFFAOYSA-O
• XLogP: 25.68
• TPSA: 415.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 34
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2960.89
LogP ≤ 5	25.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide?

The IUPAC name of bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide (CID 158141749) is bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide.

What is the SMILES notation for bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide?

The canonical SMILES for bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide is BrCc1ccc(N(c2ccccc2)c2ccccc2)cc1.C.C.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1oc2ccccc2[n+]1CCO.Cc1sc2ccccc2[n+]1CCO.O=C1C(=Cc2oc3ccccc3[n+]2CCO)C(S)=C1C=C1Oc2ccccc2N1CCO.O=C1C(=Cc2oc3ccccc3[n+]2CCO)C(SCc2ccc(N(c3ccccc3)c3ccccc3)cc2)=C1C=C1Oc2ccccc2N1CCO.O=C1C(=Cc2sc3ccccc3[n+]2CCO)C(O)=C1C=C1Oc2ccccc2N1CCO.OCCBr.OCCBr.[Br-].

What is the InChIKey of bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide?

The InChIKey is PIPUVLFTHMSRLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H36N3O5S.2C24H20N2O5S.C19H16BrN.C10H12NO2.C10H12NOS.C8H7NO.C8H7NS.2C2H5BrO.2CH4.BrH/c47-25-23-44-36-15-7-9-17-38(36)50-40(44)27-34-42(49)35(28-41-45(24-26-48)37-16-8-10-18-39(37)51-41)43(34)52-29-30-19-21-33(22-20-30)46(31-11-3-1-4-12-31)32-13-5-2-6-14-32;27-11-9-25-17-5-1-3-7-19(17)31-21(25)13-15-23(29)16(24(15)30)14-22-26(10-12-28)18-6-2-4-8-20(18)32-22;27-11-9-25-17-5-1-3-7-19(17)30-21(25)13-15-23(29)16(24(15)32)14-22-26(10-12-28)18-6-2-4-8-20(18)31-22;20-15-16-11-13-19(14-12-16)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18;2*1-8-11(6-7-12)9-4-2-3-5-10(9)13-8;2*1-6-9-7-4-2-3-5-8(7)10-6;2*3-1-2-4;;;/h1-22,27-28,47-48H,23-26,29H2;2*1-8,13-14,27-28H,9-12H2;1-14H,15H2;2*2-5,12H,6-7H2,1H3;2*2-5H,1H3;2*4H,1-2H2;2*1H4;1H/q+1;;;;2*+1;;;;;;;/p+1.

What are the key properties of bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide?

bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide has a molecular weight of 2960.89 g/mol, XLogP of 25.68, 34 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-bromoethanol);4-(bromomethyl)-N,N-diphenylaniline;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-[[4-(N-phenylanilino)phenyl]methylsulfanyl]cyclobut-2-en-1-one;4-[[3-(2-hydroxyethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]-3-sulfanylcyclobut-2-en-1-one;3-hydroxy-4-[[3-(2-hydroxyethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-2-[[3-(2-hydroxyethyl)-1,3-benzoxazol-2-ylidene]methyl]cyclobut-2-en-1-one;methane;2-methyl-1,3-benzothiazole;2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)ethanol;2-methyl-1,3-benzoxazole;2-(2-methyl-1,3-benzoxazol-3-ium-3-yl)ethanol;bromide is sourced from PubChem (CID 158141749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).