3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine

C16H26N2 — CID 143729846

IUPAC3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(C(C)(C)C)=CC=C(C(C)(C)C)/C1=N/C
InChIInChI=1S/C16H26N2/c1-15(2,3)11-9-10-12(16(4,5)6)14(18-8)13(11)17-7/h9-10H,1-8H3/b17-13-,18-14-
InChIKeyPKICCHSHUIAMHI-JTFWXBGUSA-N
MW246.40 g/mol
LogP4.09
Rot. Bonds

About 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine

3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 143729846) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID143729846
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
SMILESC/N=C1/C(C(C)(C)C)=CC=C(C(C)(C)C)/C1=N/C
InChIInChI=1S/C16H26N2/c1-15(2,3)11-9-10-12(16(4,5)6)14(18-8)13(11)17-7/h9-10H,1-8H3/b17-13-,18-14-
InChIKeyPKICCHSHUIAMHI-JTFWXBGUSA-N
XLogP4.09
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.09
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

1-N,2-N,4,5-tetramethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 20762103
1-N,2-N,4-trimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 20762104
1-N,2-N-dimethyl-3,6-bis[(2E)-5-methylhexa-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 20762105
4-(2,2-dimethylpropyl)-2H-benzimidazole
CID 58157732
1-N,2-N,4-trimethyl-3,6-bis(5-methylhexa-2,4-dien-2-yl)cyclohexa-3,5-diene-1,2-diimine
CID 73705277
3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 87085215
1-N,2-N-dimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 88553588
1-N,2-N,4,5-tetramethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 88556051
3-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethyl-6-[(E,4E)-4-(3-methylbutan-2-ylidene)dec-2-en-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 88556143
3-[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-6-[(E,4E)-4-(3,3-dimethylpentan-2-ylidene)dec-2-en-2-yl]-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 88556771
3-[(2E,4E)-5,6-dimethylhepta-2,4-dien-2-yl]-1-N,2-N-dimethyl-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 88673397
1-N,2-N,4,5-tetramethyl-3-[(2E,4E)-5,6,6-trimethylhepta-2,4-dien-2-yl]-6-[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine
CID 89001106

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine (CID 143729846) is 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine is C/N=C1/C(C(C)(C)C)=CC=C(C(C)(C)C)/C1=N/C.
What is the InChIKey of 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is PKICCHSHUIAMHI-JTFWXBGUSA-N. The full InChI is InChI=1S/C16H26N2/c1-15(2,3)11-9-10-12(16(4,5)6)14(18-8)13(11)17-7/h9-10H,1-8H3/b17-13-,18-14-.
What are the key properties of 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine?
3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 246.40 g/mol, XLogP of 4.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 143729846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).