3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine

C42H70N2 — CID 89232196

IUPAC3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)C)C(=N/C)/C1=N\C)=C(/C)C(C)(C)C
InChIInChI=1S/C42H70N2/c1-17-19-21-23-25-35(33(7)41(9,10)11)27-29(3)37-31(5)32(6)38(40(44-16)39(37)43-15)30(4)28-36(26-24-22-20-18-2)34(8)42(12,13)14/h27-28H,17-26H2,1-16H3/b29-27+,30-28+,35-33+,36-34+,43-39-,44-40-
InChIKeyCHRJZZHGTGPYPR-ZXVZPHLBSA-N
MW603.04 g/mol
LogP13.33
Rot. Bonds14

About 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine

3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine (PubChem CID 89232196) has the molecular formula C42H70N2 and a molecular weight of 603.04 g/mol. Its IUPAC name is 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine
PubChem CID89232196
Molecular FormulaC42H70N2
Molecular Weight603.04 g/mol
Exact Mass602.55
IUPAC Name3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine
SMILESCCCCCCC(/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)C)C(=N/C)/C1=N\C)=C(/C)C(C)(C)C
InChIInChI=1S/C42H70N2/c1-17-19-21-23-25-35(33(7)41(9,10)11)27-29(3)37-31(5)32(6)38(40(44-16)39(37)43-15)30(4)28-36(26-24-22-20-18-2)34(8)42(12,13)14/h27-28H,17-26H2,1-16H3/b29-27+,30-28+,35-33+,36-34+,43-39-,44-40-
InChIKeyCHRJZZHGTGPYPR-ZXVZPHLBSA-N
XLogP13.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.04
LogP ≤ 513.33
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine (CID 89232196) is 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine is CCCCCCC(/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C(CCCCCC)=C(\C)C(C)(C)C)C(=N/C)/C1=N\C)=C(/C)C(C)(C)C.
What is the InChIKey of 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine?
The InChIKey is CHRJZZHGTGPYPR-ZXVZPHLBSA-N. The full InChI is InChI=1S/C42H70N2/c1-17-19-21-23-25-35(33(7)41(9,10)11)27-29(3)37-31(5)32(6)38(40(44-16)39(37)43-15)30(4)28-36(26-24-22-20-18-2)34(8)42(12,13)14/h27-28H,17-26H2,1-16H3/b29-27+,30-28+,35-33+,36-34+,43-39-,44-40-.
What are the key properties of 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine?
3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine has a molecular weight of 603.04 g/mol, XLogP of 13.33, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(E,4E)-4-(3,3-dimethylbutan-2-ylidene)dec-2-en-2-yl]-1-N,2-N,4,5-tetramethylcyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 89232196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).