5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene

C27H34S — CID 123960688

IUPAC5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene
SMILESC1=CCC(SC2=CCC(C3C(C4C=CC=CC4)C3C3C=CCCC3)CC2)C=C1
InChIInChI=1S/C27H34S/c1-4-10-20(11-5-1)25-26(21-12-6-2-7-13-21)27(25)22-16-18-24(19-17-22)28-23-14-8-3-9-15-23/h1,3-6,8-10,12,14,18,20-23,25-27H,2,7,11,13,15-17,19H2
InChIKeyGVKUUPQANNCWKE-UHFFFAOYSA-N
MW390.64 g/mol
LogP7.64
Rot. Bonds5

About 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene

5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene (PubChem CID 123960688) has the molecular formula C27H34S and a molecular weight of 390.64 g/mol. Its IUPAC name is 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene
PubChem CID123960688
Molecular FormulaC27H34S
Molecular Weight390.64 g/mol
Exact Mass390.24
IUPAC Name5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene
SMILESC1=CCC(SC2=CCC(C3C(C4C=CC=CC4)C3C3C=CCCC3)CC2)C=C1
InChIInChI=1S/C27H34S/c1-4-10-20(11-5-1)25-26(21-12-6-2-7-13-21)27(25)22-16-18-24(19-17-22)28-23-14-8-3-9-15-23/h1,3-6,8-10,12,14,18,20-23,25-27H,2,7,11,13,15-17,19H2
InChIKeyGVKUUPQANNCWKE-UHFFFAOYSA-N
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.64
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene?
The IUPAC name of 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene (CID 123960688) is 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene is C1=CCC(SC2=CCC(C3C(C4C=CC=CC4)C3C3C=CCCC3)CC2)C=C1.
What is the InChIKey of 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene?
The InChIKey is GVKUUPQANNCWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34S/c1-4-10-20(11-5-1)25-26(21-12-6-2-7-13-21)27(25)22-16-18-24(19-17-22)28-23-14-8-3-9-15-23/h1,3-6,8-10,12,14,18,20-23,25-27H,2,7,11,13,15-17,19H2.
What are the key properties of 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene?
5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene has a molecular weight of 390.64 g/mol, XLogP of 7.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-cyclohexa-2,4-dien-1-yl-3-cyclohex-2-en-1-ylcyclopropyl)cyclohexen-1-yl]sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 123960688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).