1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine

C32H54N2 — CID 101455051

IUPAC1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine
SMILESCC1=C(C)C(CC(/C=N/C(C)(C)C)=N/C(C)(C)C)C(CC(C=C=CC(C)(C)C)C(C)(C)C)=C1C
InChIInChI=1S/C32H54N2/c1-22-23(2)27(19-25(30(7,8)9)17-16-18-29(4,5)6)28(24(22)3)20-26(34-32(13,14)15)21-33-31(10,11)12/h17-18,21,25,28H,19-20H2,1-15H3/b33-21+,34-26-
InChIKeyYFBVNZSUEQHLPT-CTBXFCJJSA-N
MW466.80 g/mol
LogP9.58
Rot. Bonds6

About 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine

1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine (PubChem CID 101455051) has the molecular formula C32H54N2 and a molecular weight of 466.80 g/mol. Its IUPAC name is 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine
PubChem CID101455051
Molecular FormulaC32H54N2
Molecular Weight466.80 g/mol
Exact Mass466.43
IUPAC Name1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine
SMILESCC1=C(C)C(CC(/C=N/C(C)(C)C)=N/C(C)(C)C)C(CC(C=C=CC(C)(C)C)C(C)(C)C)=C1C
InChIInChI=1S/C32H54N2/c1-22-23(2)27(19-25(30(7,8)9)17-16-18-29(4,5)6)28(24(22)3)20-26(34-32(13,14)15)21-33-31(10,11)12/h17-18,21,25,28H,19-20H2,1-15H3/b33-21+,34-26-
InChIKeyYFBVNZSUEQHLPT-CTBXFCJJSA-N
XLogP9.58
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.80
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine with MolForge

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Related Compounds

2-[1-[1-ethyl-5-(2,2,3-trimethylheptyl)-2,3,7,8,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-3-yl]ethyl]-1-azoniacyclobuta-1,4-diene
CID 123272027
1-[5-[(E)-2-[4-(2-tert-butyl-3-methylbut-2-enyl)cyclohept-4-en-1-yl]prop-1-enyl]-2,6,7-trimethylcyclohepta-1,4,6-trien-1-yl]-N-methylpropane-1,3-diimine
CID 124025499
1-[(3R,5E)-3,4-dimethyl-5-pentan-2-ylidenecyclopenten-1-yl]-N-(2-methylprop-1-enyl)ethanimine;5-ethyl-5-methyldecane
CID 142530222
1-N,2-N,5-trimethyl-3,6-bis[(2E,4E)-5,6,6-trimethylocta-2,4-dien-2-yl]cyclohex-3-ene-1,2-diimine
CID 143392002
(2E,4E)-N-tert-butyl-4-[2-(2-methyl-2-propylcyclopentyl)ethyl]-3-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
CID 156281823

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine?
The IUPAC name of 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine (CID 101455051) is 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine.
What is the SMILES notation for 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine?
The canonical SMILES for 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine is CC1=C(C)C(CC(/C=N/C(C)(C)C)=N/C(C)(C)C)C(CC(C=C=CC(C)(C)C)C(C)(C)C)=C1C.
What is the InChIKey of 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine?
The InChIKey is YFBVNZSUEQHLPT-CTBXFCJJSA-N. The full InChI is InChI=1S/C32H54N2/c1-22-23(2)27(19-25(30(7,8)9)17-16-18-29(4,5)6)28(24(22)3)20-26(34-32(13,14)15)21-33-31(10,11)12/h17-18,21,25,28H,19-20H2,1-15H3/b33-21+,34-26-.
What are the key properties of 1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine?
1-N,2-N-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine has a molecular weight of 466.80 g/mol, XLogP of 9.58, 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-ditert-butyl-3-[2-(2-tert-butyl-6,6-dimethylhepta-3,4-dienyl)-3,4,5-trimethylcyclopenta-2,4-dien-1-yl]propane-1,2-diimine is sourced from PubChem (CID 101455051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).