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

C32H50N2 — CID 88556051

IUPAC1-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
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)CC)C(=N/C)/C1=N\C
InChIInChI=1S/C32H50N2/c1-15-31(9,10)23(5)19-17-21(3)27-25(7)26(8)28(30(34-14)29(27)33-13)22(4)18-20-24(6)32(11,12)16-2/h17-20H,15-16H2,1-14H3/b21-17+,22-18+,23-19+,24-20+,33-29-,34-30-
InChIKeyVGLLBFPLHPFGHO-FGGLVKNTSA-N
MW462.77 g/mol
LogP9.43
Rot. Bonds8

About 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

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 (PubChem CID 88556051) has the molecular formula C32H50N2 and a molecular weight of 462.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID88556051
Molecular FormulaC32H50N2
Molecular Weight462.77 g/mol
Exact Mass462.40
IUPAC Name1-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
SMILESCCC(C)(C)/C(C)=C/C=C(\C)C1=C(C)C(C)=C(/C(C)=C/C=C(\C)C(C)(C)CC)C(=N/C)/C1=N\C
InChIInChI=1S/C32H50N2/c1-15-31(9,10)23(5)19-17-21(3)27-25(7)26(8)28(30(34-14)29(27)33-13)22(4)18-20-24(6)32(11,12)16-2/h17-20H,15-16H2,1-14H3/b21-17+,22-18+,23-19+,24-20+,33-29-,34-30-
InChIKeyVGLLBFPLHPFGHO-FGGLVKNTSA-N
XLogP9.43
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.77
LogP ≤ 59.43
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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)CC)C(=N/C)/C1=N\C.
What is the InChIKey of 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?
The InChIKey is VGLLBFPLHPFGHO-FGGLVKNTSA-N. The full InChI is InChI=1S/C32H50N2/c1-15-31(9,10)23(5)19-17-21(3)27-25(7)26(8)28(30(34-14)29(27)33-13)22(4)18-20-24(6)32(11,12)16-2/h17-20H,15-16H2,1-14H3/b21-17+,22-18+,23-19+,24-20+,33-29-,34-30-.
What are the key properties of 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?
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 has a molecular weight of 462.77 g/mol, XLogP of 9.43, 8 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-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 88556051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).