3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene

C21H21BCl2N2 — CID 102208578

IUPAC3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
SMILESC[N+]1(C)c2ccccc2C(c2ccccc2)N(c2ccccc2)[B-]1(Cl)Cl
InChIInChI=1S/C21H21BCl2N2/c1-26(2)20-16-10-9-15-19(20)21(17-11-5-3-6-12-17)25(22(26,23)24)18-13-7-4-8-14-18/h3-16,21H,1-2H3
InChIKeyCXKHRMUCGRUZQN-UHFFFAOYSA-N
MW383.13 g/mol
LogP5.78
Rot. Bonds2

About 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene

3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene (PubChem CID 102208578) has the molecular formula C21H21BCl2N2 and a molecular weight of 383.13 g/mol. Its IUPAC name is 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene.

Molecular Properties

Compound Name3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
PubChem CID102208578
Molecular FormulaC21H21BCl2N2
Molecular Weight383.13 g/mol
Exact Mass382.12
IUPAC Name3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene
SMILESC[N+]1(C)c2ccccc2C(c2ccccc2)N(c2ccccc2)[B-]1(Cl)Cl
InChIInChI=1S/C21H21BCl2N2/c1-26(2)20-16-10-9-15-19(20)21(17-11-5-3-6-12-17)25(22(26,23)24)18-13-7-4-8-14-18/h3-16,21H,1-2H3
InChIKeyCXKHRMUCGRUZQN-UHFFFAOYSA-N
XLogP5.78
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.13
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene with MolForge

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Related Compounds

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3-methyl-4-phenyl-4H-quinazoline
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CID 13091
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CID 139135435
3,3-dichloro-4-methyl-1-phenylpyrrolidin-2-one
CID 10966750
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CID 7103627
5-ethyl-6-phenyl-6H-phenanthridine-1,2-diamine
CID 140981328
1,5-diphenyl-3-triethylsilylimidazolidine-2,4-dione
CID 140848596
(2S)-4-hydroxy-3-methylsulfonyl-1,2-diphenyl-2H-pyrrol-5-one
CID 802741
2-methyl-1-phenyl-1,5-dihydro-2,4-benzodiazepine
CID 86177757

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The IUPAC name of 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene (CID 102208578) is 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene.
What is the SMILES notation for 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The canonical SMILES for 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene is C[N+]1(C)c2ccccc2C(c2ccccc2)N(c2ccccc2)[B-]1(Cl)Cl.
What is the InChIKey of 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
The InChIKey is CXKHRMUCGRUZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BCl2N2/c1-26(2)20-16-10-9-15-19(20)21(17-11-5-3-6-12-17)25(22(26,23)24)18-13-7-4-8-14-18/h3-16,21H,1-2H3.
What are the key properties of 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene?
3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene has a molecular weight of 383.13 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-2,2-dimethyl-4,5-diphenyl-4-aza-2-azonia-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene is sourced from PubChem (CID 102208578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).