12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine

C56H40B2N10 — CID 139177442

IUPAC12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine
SMILES[H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H].[H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H]
InChIInChI=1S/2C28H20BN5/c2*30-25-21-15-7-9-17-23(21)27-32-28-24-18-10-8-16-22(24)26(31)34(28)29(33(25)27,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h2*1-18,30-31H/b2*30-25-,31-26+
InChIKeyKVNGRSKHYANVGG-DITMRCOVSA-N
MW874.63 g/mol
LogP6.29
Rot. Bonds4

About 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine

12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine (PubChem CID 139177442) has the molecular formula C56H40B2N10 and a molecular weight of 874.63 g/mol. Its IUPAC name is 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine.

Molecular Properties

Compound Name12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine
PubChem CID139177442
Molecular FormulaC56H40B2N10
Molecular Weight874.63 g/mol
Exact Mass874.36
IUPAC Name12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine
SMILES[H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H].[H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H]
InChIInChI=1S/2C28H20BN5/c2*30-25-21-15-7-9-17-23(21)27-32-28-24-18-10-8-16-22(24)26(31)34(28)29(33(25)27,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h2*1-18,30-31H/b2*30-25-,31-26+
InChIKeyKVNGRSKHYANVGG-DITMRCOVSA-N
XLogP6.29
TPSA132.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.63
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine?
The IUPAC name of 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine (CID 139177442) is 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine.
What is the SMILES notation for 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine?
The canonical SMILES for 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine is [H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H].[H]/N=C1/c2ccccc2C2=[N+]1[B-](c1ccccc1)(c1ccccc1)N1C(=N2)c2ccccc2/C1=N\[H].
What is the InChIKey of 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine?
The InChIKey is KVNGRSKHYANVGG-DITMRCOVSA-N. The full InChI is InChI=1S/2C28H20BN5/c2*30-25-21-15-7-9-17-23(21)27-32-28-24-18-10-8-16-22(24)26(31)34(28)29(33(25)27,19-11-3-1-4-12-19)20-13-5-2-6-14-20/h2*1-18,30-31H/b2*30-25-,31-26+.
What are the key properties of 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine?
12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine has a molecular weight of 874.63 g/mol, XLogP of 6.29, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-diphenyl-2,13-diaza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-10,14-diimine is sourced from PubChem (CID 139177442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).