5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C72H68B2N4 — CID 139182063

About 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 139182063) has the molecular formula C72H68B2N4 and a molecular weight of 1010.99 g/mol. Its IUPAC name is 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

• Compound Name: 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• PubChem CID: 139182063
• Molecular Formula: C72H68B2N4
• Molecular Weight: 1010.99 g/mol
• Exact Mass: 1010.56
• IUPAC Name: 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
• SMILES: Cc1cc(C)c([B-]2(c3c(C)cc(C)cc3C)c3ccccc3-c3ccc(/C=C/c4ccnc(-c5cc(/C=C/c6ccc7[n+](c6)[B-](c6c(C)cc(C)cc6C)(c6c(C)cc(C)cc6C)c6ccccc6-7)ccn5)c4)c[n+]32)c(C)c1
• InChI: InChI=1S/C72H68B2N4/c1-45-33-49(5)69(50(6)34-45)73(70-51(7)35-46(2)36-52(70)8)63-19-15-13-17-61(63)67-27-25-59(43-77(67)73)23-21-57-29-31-75-65(41-57)66-42-58(30-32-76-66)22-24-60-26-28-68-62-18-14-16-20-64(62)74(78(68)44-60,71-53(9)37-47(3)38-54(71)10)72-55(11)39-48(4)40-56(72)12/h13-44H,1-12H3/b23-21+,24-22+
• InChIKey: LDGVCPFXMSPJGG-MBALSZOMSA-N
• XLogP: 11.75
• TPSA: 33.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.99
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The IUPAC name of 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 139182063) is 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

What is the SMILES notation for 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The canonical SMILES for 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is Cc1cc(C)c([B-]2(c3c(C)cc(C)cc3C)c3ccccc3-c3ccc(/C=C/c4ccnc(-c5cc(/C=C/c6ccc7[n+](c6)[B-](c6c(C)cc(C)cc6C)(c6c(C)cc(C)cc6C)c6ccccc6-7)ccn5)c4)c[n+]32)c(C)c1.

What is the InChIKey of 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

The InChIKey is LDGVCPFXMSPJGG-MBALSZOMSA-N. The full InChI is InChI=1S/C72H68B2N4/c1-45-33-49(5)69(50(6)34-45)73(70-51(7)35-46(2)36-52(70)8)63-19-15-13-17-61(63)67-27-25-59(43-77(67)73)23-21-57-29-31-75-65(41-57)66-42-58(30-32-76-66)22-24-60-26-28-68-62-18-14-16-20-64(62)74(78(68)44-60,71-53(9)37-47(3)38-54(71)10)72-55(11)39-48(4)40-56(72)12/h13-44H,1-12H3/b23-21+,24-22+.

What are the key properties of 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?

5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 1010.99 g/mol, XLogP of 11.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[2-[4-[(E)-2-[8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-8,8-bis(2,4,6-trimethylphenyl)-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 139182063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).