methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide

C21H34B- — CID 173394328

IUPACmethyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide
SMILESC[BH-](C1=CC2CC(C1C)C2(C)C)C1=CC2CC(C1C)C2(C)C
InChIInChI=1S/C21H34B/c1-12-16-8-14(20(16,3)4)10-18(12)22(7)19-11-15-9-17(13(19)2)21(15,5)6/h10-17,22H,8-9H2,1-7H3/q-1
InChIKeyKBZOLJHWJXHLQP-UHFFFAOYSA-N
MW297.31 g/mol
LogP5.40
Rot. Bonds2

About methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide

methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide (PubChem CID 173394328) has the molecular formula C21H34B- and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide.

Molecular Properties

Compound Namemethyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide
PubChem CID173394328
Molecular FormulaC21H34B-
Molecular Weight297.31 g/mol
Exact Mass297.28
IUPAC Namemethyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide
SMILESC[BH-](C1=CC2CC(C1C)C2(C)C)C1=CC2CC(C1C)C2(C)C
InChIInChI=1S/C21H34B/c1-12-16-8-14(20(16,3)4)10-18(12)22(7)19-11-15-9-17(13(19)2)21(15,5)6/h10-17,22H,8-9H2,1-7H3/q-1
InChIKeyKBZOLJHWJXHLQP-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.31
LogP ≤ 55.40
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

CID 23051882
CID 23051882
(1S,4S,5R)-4,6,6-trimethylbicyclo[3.1.1]hept-2-ene-3-carbonyl azide
CID 134875238
1,3-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)-4,5-dihydroimidazol-1-ium
CID 22661628
5,9,9-trimethyl-5lambda5-phosphatricyclo[6.1.1.02,6]dec-6-ene 5-oxide
CID 597604
(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
10,10-dimethyltricyclo[7.1.1.03,7]undeca-2,7-diene
CID 91198196
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
CID 10867418
oxido-(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)oxidanium
CID 141322643
2,2,6,6-tetramethylbicyclo[3.1.0]hexan-3-amine
CID 59730599
4,6a-dimethyl-5-methylidene-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 20645018

Frequently Asked Questions

What is the IUPAC name of methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide?
The IUPAC name of methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide (CID 173394328) is methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide.
What is the SMILES notation for methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide?
The canonical SMILES for methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide is C[BH-](C1=CC2CC(C1C)C2(C)C)C1=CC2CC(C1C)C2(C)C.
What is the InChIKey of methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide?
The InChIKey is KBZOLJHWJXHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34B/c1-12-16-8-14(20(16,3)4)10-18(12)22(7)19-11-15-9-17(13(19)2)21(15,5)6/h10-17,22H,8-9H2,1-7H3/q-1.
What are the key properties of methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide?
methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide has a molecular weight of 297.31 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide is sourced from PubChem (CID 173394328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).