11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene

C18H22BN2+ — CID 90977332

IUPAC11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
SMILESCC1=C(N2C=CB3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1
InChIInChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)21-11-9-19-16(13-21)12-20-10-4-3-8-17(19)20/h4-6,9-11,13,15H,3,7-8,12H2,1-2H3/q+1
InChIKeyQDPWHJKJGZWYIY-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.46
Rot. Bonds1

About 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene

11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene (PubChem CID 90977332) has the molecular formula C18H22BN2+ and a molecular weight of 277.20 g/mol. Its IUPAC name is 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene.

Molecular Properties

Compound Name11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
PubChem CID90977332
Molecular FormulaC18H22BN2+
Molecular Weight277.20 g/mol
Exact Mass277.19
IUPAC Name11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
SMILESCC1=C(N2C=CB3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1
InChIInChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)21-11-9-19-16(13-21)12-20-10-4-3-8-17(19)20/h4-6,9-11,13,15H,3,7-8,12H2,1-2H3/q+1
InChIKeyQDPWHJKJGZWYIY-UHFFFAOYSA-N
XLogP3.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The IUPAC name of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene (CID 90977332) is 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene.
What is the SMILES notation for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The canonical SMILES for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene is CC1=C(N2C=CB3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1.
What is the InChIKey of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The InChIKey is QDPWHJKJGZWYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)21-11-9-19-16(13-21)12-20-10-4-3-8-17(19)20/h4-6,9-11,13,15H,3,7-8,12H2,1-2H3/q+1.
What are the key properties of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene has a molecular weight of 277.20 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene is sourced from PubChem (CID 90977332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).