5-[(E)-2-[3,5-bis[(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]phenyl]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

C99H96B3N3 — CID 139115784

IUPAC5-[(E)-2-[3,5-bis[(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]phenyl]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
SMILESCc1cc(C)c([B-]2(c3c(C)cc(C)cc3C)c3ccccc3-c3ccc(/C=C/c4cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)c4)c[n+]32)c(C)c1
InChIInChI=1S/C99H96B3N3/c1-61-43-67(7)94(68(8)44-61)100(95-69(9)45-62(2)46-70(95)10)88-28-22-19-25-85(88)91-40-37-79(58-103(91)100)31-34-82-55-83(35-32-80-38-41-92-86-26-20-23-29-89(86)101(104(92)59-80,96-71(11)47-63(3)48-72(96)12)97-73(13)49-64(4)50-74(97)14)57-84(56-82)36-33-81-39-42-93-87-27-21-24-30-90(87)102(105(93)60-81,98-75(15)51-65(5)52-76(98)16)99-77(17)53-66(6)54-78(99)18/h19-60H,1-18H3/b34-31+,35-32+,36-33+
InChIKeyZUEBBCLPNQDXGQ-JCLOTSFOSA-N
MW1360.31 g/mol
LogP16.10
Rot. Bonds12

About 5-[(E)-2-[3,5-bis[(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]phenyl]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-[3,5-bis[(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]phenyl]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 139115784) has the molecular formula C99H96B3N3 and a molecular weight of 1360.31 g/mol. Its IUPAC name is 5-[(E)-2-[3,5-bis[(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]phenyl]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 Name5-[(E)-2-[3,5-bis[(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]phenyl]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 CID139115784
Molecular FormulaC99H96B3N3
Molecular Weight1360.31 g/mol
Exact Mass1359.79
IUPAC Name5-[(E)-2-[3,5-bis[(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]phenyl]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
SMILESCc1cc(C)c([B-]2(c3c(C)cc(C)cc3C)c3ccccc3-c3ccc(/C=C/c4cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)c4)c[n+]32)c(C)c1
InChIInChI=1S/C99H96B3N3/c1-61-43-67(7)94(68(8)44-61)100(95-69(9)45-62(2)46-70(95)10)88-28-22-19-25-85(88)91-40-37-79(58-103(91)100)31-34-82-55-83(35-32-80-38-41-92-86-26-20-23-29-89(86)101(104(92)59-80,96-71(11)47-63(3)48-72(96)12)97-73(13)49-64(4)50-74(97)14)57-84(56-82)36-33-81-39-42-93-87-27-21-24-30-90(87)102(105(93)60-81,98-75(15)51-65(5)52-76(98)16)99-77(17)53-66(6)54-78(99)18/h19-60H,1-18H3/b34-31+,35-32+,36-33+
InChIKeyZUEBBCLPNQDXGQ-JCLOTSFOSA-N
XLogP16.10
TPSA11.64 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.31
LogP ≤ 516.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-[(E)-2-[3,5-bis[(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]phenyl]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 with MolForge

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Related Compounds

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4-Methyl-2-(4-methyl-2-pyridinyl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium
CID 5494444
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8,8-Bis(4-carbazol-9-ylphenyl)-11-fluoro-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 168339181
4-[11-fluoro-8-[4-(N-phenylanilino)phenyl]-7-azonia-8-boranuidatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-8-yl]-N,N-diphenylaniline
CID 168339182
[5,8-bis[bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuidyl]-4,7-dihydro-1H-cyclopenta[e]-as-indacen-2-yl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
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CID 168352482
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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[3,5-bis[(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]phenyl]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-[3,5-bis[(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]phenyl]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 139115784) is 5-[(E)-2-[3,5-bis[(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]phenyl]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-[3,5-bis[(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]phenyl]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-[3,5-bis[(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]phenyl]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/c4cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)cc(/C=C/c5ccc6[n+](c5)[B-](c5c(C)cc(C)cc5C)(c5c(C)cc(C)cc5C)c5ccccc5-6)c4)c[n+]32)c(C)c1.
What is the InChIKey of 5-[(E)-2-[3,5-bis[(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]phenyl]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 ZUEBBCLPNQDXGQ-JCLOTSFOSA-N. The full InChI is InChI=1S/C99H96B3N3/c1-61-43-67(7)94(68(8)44-61)100(95-69(9)45-62(2)46-70(95)10)88-28-22-19-25-85(88)91-40-37-79(58-103(91)100)31-34-82-55-83(35-32-80-38-41-92-86-26-20-23-29-89(86)101(104(92)59-80,96-71(11)47-63(3)48-72(96)12)97-73(13)49-64(4)50-74(97)14)57-84(56-82)36-33-81-39-42-93-87-27-21-24-30-90(87)102(105(93)60-81,98-75(15)51-65(5)52-76(98)16)99-77(17)53-66(6)54-78(99)18/h19-60H,1-18H3/b34-31+,35-32+,36-33+.
What are the key properties of 5-[(E)-2-[3,5-bis[(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]phenyl]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-[3,5-bis[(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]phenyl]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 1360.31 g/mol, XLogP of 16.10, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[3,5-bis[(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]phenyl]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 139115784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).