[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine

C28H39N — CID 146221058

IUPAC[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1(C=C)CC=C(/C=C(\C(=C)C)C2=C(C(C)(C)C)C=CC(C)C2)C(C)=CC1C
InChIInChI=1S/C28H39N/c1-10-28(18-29)14-13-23(21(5)16-22(28)6)17-24(19(2)3)25-15-20(4)11-12-26(25)27(7,8)9/h10-13,16-18,20,22,29H,1-2,14-15H2,3-9H3/b24-17+,29-18+
InChIKeySSCZRWLXPSANEK-ZIESHWKISA-N
MW389.63 g/mol
LogP8.16
Rot. Bonds5

About [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine

[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine (PubChem CID 146221058) has the molecular formula C28H39N and a molecular weight of 389.63 g/mol. Its IUPAC name is [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine.

Molecular Properties

Compound Name[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine
PubChem CID146221058
Molecular FormulaC28H39N
Molecular Weight389.63 g/mol
Exact Mass389.31
IUPAC Name[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine
SMILES[H]/N=C/C1(C=C)CC=C(/C=C(\C(=C)C)C2=C(C(C)(C)C)C=CC(C)C2)C(C)=CC1C
InChIInChI=1S/C28H39N/c1-10-28(18-29)14-13-23(21(5)16-22(28)6)17-24(19(2)3)25-15-20(4)11-12-26(25)27(7,8)9/h10-13,16-18,20,22,29H,1-2,14-15H2,3-9H3/b24-17+,29-18+
InChIKeySSCZRWLXPSANEK-ZIESHWKISA-N
XLogP8.16
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.63
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine?
The IUPAC name of [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine (CID 146221058) is [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine.
What is the SMILES notation for [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine?
The canonical SMILES for [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine is [H]/N=C/C1(C=C)CC=C(/C=C(\C(=C)C)C2=C(C(C)(C)C)C=CC(C)C2)C(C)=CC1C.
What is the InChIKey of [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine?
The InChIKey is SSCZRWLXPSANEK-ZIESHWKISA-N. The full InChI is InChI=1S/C28H39N/c1-10-28(18-29)14-13-23(21(5)16-22(28)6)17-24(19(2)3)25-15-20(4)11-12-26(25)27(7,8)9/h10-13,16-18,20,22,29H,1-2,14-15H2,3-9H3/b24-17+,29-18+.
What are the key properties of [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine?
[5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine has a molecular weight of 389.63 g/mol, XLogP of 8.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1E)-2-(2-tert-butyl-5-methylcyclohexa-1,3-dien-1-yl)-3-methylbuta-1,3-dienyl]-1-ethenyl-2,4-dimethylcyclohepta-3,5-dien-1-yl]methanimine is sourced from PubChem (CID 146221058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).