(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine

C27H33N — CID 166503018

IUPAC(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(/C)c1ccccc1)c1ccc(C2([2H])CC(C)(C)C(C)(C)C2)cc1
InChIInChI=1S/C27H33N/c1-20(21-9-7-6-8-10-21)17-24(15-16-28)22-11-13-23(14-12-22)25-18-26(2,3)27(4,5)19-25/h6-17,25,28H,18-19H2,1-5H3/b20-17+,24-15+,28-16+/i25D
InChIKeyFLSAVBRGRTZXIW-QRGRAMDCSA-N
MW372.57 g/mol
LogP7.75
Rot. Bonds5

About (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine

(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine (PubChem CID 166503018) has the molecular formula C27H33N and a molecular weight of 372.57 g/mol. Its IUPAC name is (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine
PubChem CID166503018
Molecular FormulaC27H33N
Molecular Weight372.57 g/mol
Exact Mass372.27
IUPAC Name(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine
SMILES[H]/N=C/C=C(\C=C(/C)c1ccccc1)c1ccc(C2([2H])CC(C)(C)C(C)(C)C2)cc1
InChIInChI=1S/C27H33N/c1-20(21-9-7-6-8-10-21)17-24(15-16-28)22-11-13-23(14-12-22)25-18-26(2,3)27(4,5)19-25/h6-17,25,28H,18-19H2,1-5H3/b20-17+,24-15+,28-16+/i25D
InChIKeyFLSAVBRGRTZXIW-QRGRAMDCSA-N
XLogP7.75
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.57
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine?
The IUPAC name of (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine (CID 166503018) is (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine.
What is the SMILES notation for (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine?
The canonical SMILES for (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine is [H]/N=C/C=C(\C=C(/C)c1ccccc1)c1ccc(C2([2H])CC(C)(C)C(C)(C)C2)cc1.
What is the InChIKey of (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine?
The InChIKey is FLSAVBRGRTZXIW-QRGRAMDCSA-N. The full InChI is InChI=1S/C27H33N/c1-20(21-9-7-6-8-10-21)17-24(15-16-28)22-11-13-23(14-12-22)25-18-26(2,3)27(4,5)19-25/h6-17,25,28H,18-19H2,1-5H3/b20-17+,24-15+,28-16+/i25D.
What are the key properties of (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine?
(2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine has a molecular weight of 372.57 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-[4-(1-deuterio-3,3,4,4-tetramethylcyclopentyl)phenyl]-5-phenylhexa-2,4-dien-1-imine is sourced from PubChem (CID 166503018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).