1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene

C26H34 — CID 123508936

IUPAC1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene
SMILESCC(C1=CC(C(C)C2C=CC=CC2)CC(C(C)(C)C)=C1)c1ccccc1
InChIInChI=1S/C26H34/c1-19(21-12-8-6-9-13-21)23-16-24(18-25(17-23)26(3,4)5)20(2)22-14-10-7-11-15-22/h6-14,16-17,19-20,22,24H,15,18H2,1-5H3
InChIKeyPJHPIBFBTGKYCK-UHFFFAOYSA-N
MW346.56 g/mol
LogP7.48
Rot. Bonds4

About 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene

1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene (PubChem CID 123508936) has the molecular formula C26H34 and a molecular weight of 346.56 g/mol. Its IUPAC name is 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene
PubChem CID123508936
Molecular FormulaC26H34
Molecular Weight346.56 g/mol
Exact Mass346.27
IUPAC Name1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene
SMILESCC(C1=CC(C(C)C2C=CC=CC2)CC(C(C)(C)C)=C1)c1ccccc1
InChIInChI=1S/C26H34/c1-19(21-12-8-6-9-13-21)23-16-24(18-25(17-23)26(3,4)5)20(2)22-14-10-7-11-15-22/h6-14,16-17,19-20,22,24H,15,18H2,1-5H3
InChIKeyPJHPIBFBTGKYCK-UHFFFAOYSA-N
XLogP7.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene (CID 123508936) is 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene is CC(C1=CC(C(C)C2C=CC=CC2)CC(C(C)(C)C)=C1)c1ccccc1.
What is the InChIKey of 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene?
The InChIKey is PJHPIBFBTGKYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34/c1-19(21-12-8-6-9-13-21)23-16-24(18-25(17-23)26(3,4)5)20(2)22-14-10-7-11-15-22/h6-14,16-17,19-20,22,24H,15,18H2,1-5H3.
What are the key properties of 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene?
1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene has a molecular weight of 346.56 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-(1-cyclohexa-2,4-dien-1-ylethyl)-3-(1-phenylethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 123508936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).