1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene

C16H14 — CID 143388576

IUPAC1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC=CCC1)C1=C=C=C1
InChIInChI=1S/C16H14/c1-13(15-7-4-3-5-8-15)11-12-14(2)16-9-6-10-16/h3-4,7,9,11-12H,1-2,5,8H2/b12-11-
InChIKeyPWHSJJISAQEACS-QXMHVHEDSA-N
MW206.29 g/mol
LogP4.18
Rot. Bonds4

About 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene

1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene (PubChem CID 143388576) has the molecular formula C16H14 and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
PubChem CID143388576
Molecular FormulaC16H14
Molecular Weight206.29 g/mol
Exact Mass206.11
IUPAC Name1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC=CCC1)C1=C=C=C1
InChIInChI=1S/C16H14/c1-13(15-7-4-3-5-8-15)11-12-14(2)16-9-6-10-16/h3-4,7,9,11-12H,1-2,5,8H2/b12-11-
InChIKeyPWHSJJISAQEACS-QXMHVHEDSA-N
XLogP4.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The IUPAC name of 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene (CID 143388576) is 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The canonical SMILES for 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=CC=CCC1)C1=C=C=C1.
What is the InChIKey of 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
The InChIKey is PWHSJJISAQEACS-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H14/c1-13(15-7-4-3-5-8-15)11-12-14(2)16-9-6-10-16/h3-4,7,9,11-12H,1-2,5,8H2/b12-11-.
What are the key properties of 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene?
1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene has a molecular weight of 206.29 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-5-cyclobuta-1,2,3-trien-1-ylhexa-1,3,5-trien-2-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 143388576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).