benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)

C56H72B4N8 — CID 139105014

IUPACbenzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
SMILESCC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.CC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H30B2N4.2C6H6/c2*1-5-23(6-2)25-17-19-13-10-12-16-22(19)28(25)24(7-3,8-4)26-18-20-14-9-11-15-21(20)27(23)26;2*1-2-4-6-5-3-1/h2*9-18H,5-8H2,1-4H3;2*1-6H
InChIKeyTZNDABCCMFUQES-UHFFFAOYSA-N
MW900.50 g/mol
LogP11.86
Rot. Bonds8

About benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)

benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) (PubChem CID 139105014) has the molecular formula C56H72B4N8 and a molecular weight of 900.50 g/mol. Its IUPAC name is benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene).

Molecular Properties

Compound Namebenzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
PubChem CID139105014
Molecular FormulaC56H72B4N8
Molecular Weight900.50 g/mol
Exact Mass900.63
IUPAC Namebenzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)
SMILESCC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.CC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.c1ccccc1.c1ccccc1
InChIInChI=1S/2C22H30B2N4.2C6H6/c2*1-5-23(6-2)25-17-19-13-10-12-16-22(19)28(25)24(7-3,8-4)26-18-20-14-9-11-15-21(20)27(23)26;2*1-2-4-6-5-3-1/h2*9-18H,5-8H2,1-4H3;2*1-6H
InChIKeyTZNDABCCMFUQES-UHFFFAOYSA-N
XLogP11.86
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.50
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) with MolForge

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Related Compounds

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CID 91040492
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CID 91134491
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CID 134910198
1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
CID 139059623
[Tetrakis(3-phenyl-1H-pyrazol-1-yl)borato]thallium(I)
CID 139062354
cyclo-Tris(mu~2~-3-phenyl-1H-pyrazole)tricopper(I)
CID 139069871
Dibromidotetrakis(1H-indazole-kappaN^2^)copper(II)
CID 139074170
Tp(Ph,Me)Znpz(Ph,Me)
CID 139130447
Bis(thallium(1+));bis(tris(3-benzyl-4-phenylpyrazol-1-yl)boranuide)
CID 139131052
Samarium;bis(tris(3-phenylpyrazol-1-yl)boranuide)
CID 139133855
Bis(tris(3-phenylpyrazol-1-yl)boranuide);ytterbium(2+)
CID 139133856
CID 139133998
CID 139133998

Frequently Asked Questions

What is the IUPAC name of benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)?
The IUPAC name of benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) (CID 139105014) is benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene).
What is the SMILES notation for benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)?
The canonical SMILES for benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) is CC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.CC[B-]1(CC)n2c3ccccc3c[n+]2[B-](CC)(CC)n2c3ccccc3c[n+]21.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)?
The InChIKey is TZNDABCCMFUQES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H30B2N4.2C6H6/c2*1-5-23(6-2)25-17-19-13-10-12-16-22(19)28(25)24(7-3,8-4)26-18-20-14-9-11-15-21(20)27(23)26;2*1-2-4-6-5-3-1/h2*9-18H,5-8H2,1-4H3;2*1-6H.
What are the key properties of benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene)?
benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) has a molecular weight of 900.50 g/mol, XLogP of 11.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(2,2,12,12-tetraethyl-3,13-diaza-1,11-diazonia-2,12-diboranuidapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(20),4,6,8,10,14,16,18-octaene) is sourced from PubChem (CID 139105014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).