1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine

C14H22N2 — CID 90087170

IUPAC1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine
SMILESCC(C)(C)/N=C1\C=CC=C\C1=N/C(C)(C)C
InChIInChI=1S/C14H22N2/c1-13(2,3)15-11-9-7-8-10-12(11)16-14(4,5)6/h7-10H,1-6H3/b15-11+,16-12+
InChIKeyVKTIEDUGTRFWLY-JOBJLJCHSA-N
MW218.34 g/mol
LogP3.59
Rot. Bonds

About 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine

1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 90087170) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine
PubChem CID90087170
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine
SMILESCC(C)(C)/N=C1\C=CC=C\C1=N/C(C)(C)C
InChIInChI=1S/C14H22N2/c1-13(2,3)15-11-9-7-8-10-12(11)16-14(4,5)6/h7-10H,1-6H3/b15-11+,16-12+
InChIKeyVKTIEDUGTRFWLY-JOBJLJCHSA-N
XLogP3.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,2-Dimethyl-2H-benzimidazole
CID 11435022
N-tert-butyl-6-fluorocyclohexa-2,4-dien-1-imine
CID 69577422
N-tert-butyl-2-fluorocyclohexa-2,4-dien-1-imine
CID 69577423
N-methylcyclohexa-2,4-dien-1-imine
CID 14398595
N-tert-butylcyclohexa-2,4-dien-1-imine
CID 14398597
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211
N-methyl-6-methylidenecyclohexa-2,4-dien-1-imine
CID 21859815
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane
CID 53727885
1-N,2-N,4-trimethylcyclohexa-3,5-diene-1,2-diimine
CID 53921814
N-tert-butylcyclohexa-2,5-dien-1-imine
CID 59775294
N-methyl-6-propan-2-ylidenecyclohexa-2,4-dien-1-imine
CID 66781145
2,2,4-Trimethyl-1,5-benzodiazepine
CID 69142392

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine (CID 90087170) is 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine is CC(C)(C)/N=C1\C=CC=C\C1=N/C(C)(C)C.
What is the InChIKey of 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is VKTIEDUGTRFWLY-JOBJLJCHSA-N. The full InChI is InChI=1S/C14H22N2/c1-13(2,3)15-11-9-7-8-10-12(11)16-14(4,5)6/h7-10H,1-6H3/b15-11+,16-12+.
What are the key properties of 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine?
1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 218.34 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-ditert-butylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 90087170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).