(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene

C30H42B3Cl6N3 — CID 139135435

IUPAC(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene
SMILESC[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C
InChIInChI=1S/3C10H14BCl2N/c3*1-8-9-6-4-5-7-10(9)11(12,13)14(8,2)3/h3*4-8H,1-3H3/t3*8-/m111/s1
InChIKeyQUZVWZRGFMFNLL-XSUUSZEGSA-N
MW689.84 g/mol
LogP7.38
Rot. Bonds

About (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene

(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene (PubChem CID 139135435) has the molecular formula C30H42B3Cl6N3 and a molecular weight of 689.84 g/mol. Its IUPAC name is (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene.

Molecular Properties

Compound Name(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene
PubChem CID139135435
Molecular FormulaC30H42B3Cl6N3
Molecular Weight689.84 g/mol
Exact Mass687.18
IUPAC Name(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene
SMILESC[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C
InChIInChI=1S/3C10H14BCl2N/c3*1-8-9-6-4-5-7-10(9)11(12,13)14(8,2)3/h3*4-8H,1-3H3/t3*8-/m111/s1
InChIKeyQUZVWZRGFMFNLL-XSUUSZEGSA-N
XLogP7.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.84
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethylbicyclo[4.2.0]octa-1,3,5-triene;ethane
CID 159809006
17,17-dimethyl-17-azonia-1-phosphapentacyclo[7.7.1.02,16.03,8.010,15]heptadeca-3,5,7,10,12,14-hexaene
CID 134863151
1,4-dimethyl-1,4-dihydronaphthalene
CID 13283200
(1S,3R)-1,2,3-trimethyl-2,3-dihydro-1H-indene
CID 58834632
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
1,3-dimethyl-1,3-dihydroisoindol-2-ide;yttrium
CID 177158601
(9S,18S,27S)-9,18,27-trimethylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 101264087
3-methyl-2,3-dihydro-1H-indene-1-carbonitrile
CID 21040228
(1R,3R)-2-methyl-2,3-dihydro-1H-indene-1,3-diol
CID 10535021
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883
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

Frequently Asked Questions

What is the IUPAC name of (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene?
The IUPAC name of (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene (CID 139135435) is (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene.
What is the SMILES notation for (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene?
The canonical SMILES for (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene is C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.C[C@@H]1c2ccccc2[B-](Cl)(Cl)[N+]1(C)C.
What is the InChIKey of (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene?
The InChIKey is QUZVWZRGFMFNLL-XSUUSZEGSA-N. The full InChI is InChI=1S/3C10H14BCl2N/c3*1-8-9-6-4-5-7-10(9)11(12,13)14(8,2)3/h3*4-8H,1-3H3/t3*8-/m111/s1.
What are the key properties of (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene?
(9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene has a molecular weight of 689.84 g/mol, XLogP of 7.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-7,7-dichloro-8,8,9-trimethyl-8-azonia-7-boranuidabicyclo[4.3.0]nona-1,3,5-triene is sourced from PubChem (CID 139135435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).