1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene

C26H22S — CID 10522952

IUPAC1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene
SMILESC#CC1=CC=CC=C(/C=C/C=C\S/C=C\C=C\C2=CC=CC=C(C#C)C2)C1
InChIInChI=1S/C26H22S/c1-3-23-13-5-7-15-25(21-23)17-9-11-19-27-20-12-10-18-26-16-8-6-14-24(4-2)22-26/h1-2,5-20H,21-22H2/b17-9+,18-10+,19-11-,20-12-
InChIKeyUUZFWVVWVBZBBC-UXEDQDNHSA-N
MW366.53 g/mol
LogP6.75
Rot. Bonds6

About 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene

1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene (PubChem CID 10522952) has the molecular formula C26H22S and a molecular weight of 366.53 g/mol. Its IUPAC name is 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene
PubChem CID10522952
Molecular FormulaC26H22S
Molecular Weight366.53 g/mol
Exact Mass366.14
IUPAC Name1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene
SMILESC#CC1=CC=CC=C(/C=C/C=C\S/C=C\C=C\C2=CC=CC=C(C#C)C2)C1
InChIInChI=1S/C26H22S/c1-3-23-13-5-7-15-25(21-23)17-9-11-19-27-20-12-10-18-26-16-8-6-14-24(4-2)22-26/h1-2,5-20H,21-22H2/b17-9+,18-10+,19-11-,20-12-
InChIKeyUUZFWVVWVBZBBC-UXEDQDNHSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene with MolForge

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Related Compounds

(E)-3-(6-ethynylcyclohepta-1,3,5-trien-1-yl)prop-2-enal
CID 15190502
(1E,4E)-1-(6-ethynylcyclohepta-1,3,5-trien-1-yl)-5-(2-ethynylphenyl)penta-1,4-dien-3-one
CID 15203314
(E)-2-bromo-3-[6-[(E)-2-cyanoethenyl]cyclohepta-1,3,5-trien-1-yl]prop-2-enenitrile
CID 11832553
5-ethynylcyclohexa-2,4-dien-1-amine
CID 139307013
(E)-4-[6-[(E)-3-oxobut-1-enyl]cyclohepta-1,3,5-trien-1-yl]but-3-en-2-one
CID 10105174
1-ethynylcyclonona-1,3-diene
CID 123985924
1-ethyl-4-ethynylcyclohexa-1,3-diene
CID 163565857
carbon monoxide;1-ethynylcyclohexa-1,3-diene;iron
CID 10944643
1,4-diethynylcyclohexa-1,4-diene
CID 45079123
(E)-4-[6-(1-hydroxyethyl)cyclohepta-1,3,5-trien-1-yl]but-3-en-2-ol
CID 10398073
N-ethyl-2-(4-ethynylcyclopenta-1,3-dien-1-yl)cyclobutan-1-amine
CID 130180020
1,4-bis[(E)-prop-1-enyl]cyclopenta-1,3-diene
CID 59289880

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene?
The IUPAC name of 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene (CID 10522952) is 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene is C#CC1=CC=CC=C(/C=C/C=C\S/C=C\C=C\C2=CC=CC=C(C#C)C2)C1.
What is the InChIKey of 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene?
The InChIKey is UUZFWVVWVBZBBC-UXEDQDNHSA-N. The full InChI is InChI=1S/C26H22S/c1-3-23-13-5-7-15-25(21-23)17-9-11-19-27-20-12-10-18-26-16-8-6-14-24(4-2)22-26/h1-2,5-20H,21-22H2/b17-9+,18-10+,19-11-,20-12-.
What are the key properties of 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene?
1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene has a molecular weight of 366.53 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-6-[(1E,3Z)-4-[(1Z,3E)-4-(6-ethynylcyclohepta-1,3,5-trien-1-yl)buta-1,3-dienyl]sulfanylbuta-1,3-dienyl]cyclohepta-1,3,5-triene is sourced from PubChem (CID 10522952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).