[2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide

C72H86B2IN5O6 — CID 160868813

About [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide

[2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide (PubChem CID 160868813) has the molecular formula C72H86B2IN5O6 and a molecular weight of 1266.04 g/mol. Its IUPAC name is [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide.

Molecular Properties

• Compound Name: [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide
• PubChem CID: 160868813
• Molecular Formula: C72H86B2IN5O6
• Molecular Weight: 1266.04 g/mol
• Exact Mass: 1265.58
• IUPAC Name: [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide
• SMILES: C=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2cccc(OC3=C(/C=C/C4=[N+](CCC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CCC)c4ccccc4C3(C)C)c2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O.[I-]
• InChI: InChI=1S/C72H85B2N5O6.HI/c1-9-43-78-65-32-17-13-28-61(65)71(5,6)67(78)40-38-56-25-20-26-57(39-41-68-72(7,8)62-29-14-18-33-66(62)79(68)44-10-2)69(56)85-60-27-19-22-55(46-60)49-77(51-59-24-12-16-31-64(59)74(83)84)48-54-36-34-53(35-37-54)47-76(45-21-42-75-70(80)52(3)4)50-58-23-11-15-30-63(58)73(81)82;/h11-19,22-24,27-41,46,81-84H,3,9-10,20-21,25-26,42-45,47-51H2,1-2,4-8H3;1H
• InChIKey: WEYLWDIUPAVPGE-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 131.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.04
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide?

The IUPAC name of [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide (CID 160868813) is [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide.

What is the SMILES notation for [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide?

The canonical SMILES for [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide is C=C(C)C(=O)NCCCN(Cc1ccc(CN(Cc2cccc(OC3=C(/C=C/C4=[N+](CCC)c5ccccc5C4(C)C)CCC/C3=C\C=C3\N(CCC)c4ccccc4C3(C)C)c2)Cc2ccccc2B(O)O)cc1)Cc1ccccc1B(O)O.[I-].

What is the InChIKey of [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide?

The InChIKey is WEYLWDIUPAVPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H85B2N5O6.HI/c1-9-43-78-65-32-17-13-28-61(65)71(5,6)67(78)40-38-56-25-20-26-57(39-41-68-72(7,8)62-29-14-18-33-66(62)79(68)44-10-2)69(56)85-60-27-19-22-55(46-60)49-77(51-59-24-12-16-31-64(59)74(83)84)48-54-36-34-53(35-37-54)47-76(45-21-42-75-70(80)52(3)4)50-58-23-11-15-30-63(58)73(81)82;/h11-19,22-24,27-41,46,81-84H,3,9-10,20-21,25-26,42-45,47-51H2,1-2,4-8H3;1H.

What are the key properties of [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide?

[2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide has a molecular weight of 1266.04 g/mol, XLogP of 8.21, 26 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[4-[[(2-boronophenyl)methyl-[[3-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]methyl]amino]methyl]phenyl]methyl-[3-(2-methylprop-2-enoylamino)propyl]amino]methyl]phenyl]boronic acid iodide is sourced from PubChem (CID 160868813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).