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

C31H48N2 — CID 89001106

IUPAC1-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
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)C(=N\C)/C1=N\C
InChIInChI=1S/C31H48N2/c1-15-31(11,12)23(5)19-17-21(3)27-25(7)24(6)26(28(32-13)29(27)33-14)20(2)16-18-22(4)30(8,9)10/h16-19H,15H2,1-14H3/b20-16+,21-17+,22-18+,23-19+,32-28+,33-29-
InChIKeyIEEVJLCGRZPXCB-CMKUUHDKSA-N
MW448.74 g/mol
LogP9.04
Rot. Bonds6

About 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

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 (PubChem CID 89001106) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID89001106
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC Name1-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
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)C(=N\C)/C1=N\C
InChIInChI=1S/C31H48N2/c1-15-31(11,12)23(5)19-17-21(3)27-25(7)24(6)26(28(32-13)29(27)33-14)20(2)16-18-22(4)30(8,9)10/h16-19H,15H2,1-14H3/b20-16+,21-17+,22-18+,23-19+,32-28+,33-29-
InChIKeyIEEVJLCGRZPXCB-CMKUUHDKSA-N
XLogP9.04
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 59.04
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)/C(C)=C/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)C)C(=N\C)/C1=N\C.
What is the InChIKey of 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?
The InChIKey is IEEVJLCGRZPXCB-CMKUUHDKSA-N. The full InChI is InChI=1S/C31H48N2/c1-15-31(11,12)23(5)19-17-21(3)27-25(7)24(6)26(28(32-13)29(27)33-14)20(2)16-18-22(4)30(8,9)10/h16-19H,15H2,1-14H3/b20-16+,21-17+,22-18+,23-19+,32-28+,33-29-.
What are the key properties of 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?
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 has a molecular weight of 448.74 g/mol, XLogP of 9.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89001106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).