(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene

C35H36S — CID 88934185

IUPAC(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene
SMILESC/C=c1/c(C2=CC=C3C=CCCC3C2)c(C2=CCCCC2)c2scc(-c3ccccc3)c2/c1=C/CC
InChIInChI=1S/C35H36S/c1-3-13-30-29(4-2)32(28-21-20-24-14-11-12-19-27(24)22-28)33(26-17-9-6-10-18-26)35-34(30)31(23-36-35)25-15-7-5-8-16-25/h4-5,7-8,11,13-17,20-21,23,27H,3,6,9-10,12,18-19,22H2,1-2H3/b29-4+,30-13+
InChIKeyBVFXNXHEJSTTJT-GXRZCYMYSA-N
MW488.74 g/mol
LogP9.20
Rot. Bonds4

About (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene

(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene (PubChem CID 88934185) has the molecular formula C35H36S and a molecular weight of 488.74 g/mol. Its IUPAC name is (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene.

Molecular Properties

Compound Name(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene
PubChem CID88934185
Molecular FormulaC35H36S
Molecular Weight488.74 g/mol
Exact Mass488.25
IUPAC Name(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene
SMILESC/C=c1/c(C2=CC=C3C=CCCC3C2)c(C2=CCCCC2)c2scc(-c3ccccc3)c2/c1=C/CC
InChIInChI=1S/C35H36S/c1-3-13-30-29(4-2)32(28-21-20-24-14-11-12-19-27(24)22-28)33(26-17-9-6-10-18-26)35-34(30)31(23-36-35)25-15-7-5-8-16-25/h4-5,7-8,11,13-17,20-21,23,27H,3,6,9-10,12,18-19,22H2,1-2H3/b29-4+,30-13+
InChIKeyBVFXNXHEJSTTJT-GXRZCYMYSA-N
XLogP9.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene?
The IUPAC name of (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene (CID 88934185) is (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene.
What is the SMILES notation for (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene?
The canonical SMILES for (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene is C/C=c1/c(C2=CC=C3C=CCCC3C2)c(C2=CCCCC2)c2scc(-c3ccccc3)c2/c1=C/CC.
What is the InChIKey of (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene?
The InChIKey is BVFXNXHEJSTTJT-GXRZCYMYSA-N. The full InChI is InChI=1S/C35H36S/c1-3-13-30-29(4-2)32(28-21-20-24-14-11-12-19-27(24)22-28)33(26-17-9-6-10-18-26)35-34(30)31(23-36-35)25-15-7-5-8-16-25/h4-5,7-8,11,13-17,20-21,23,27H,3,6,9-10,12,18-19,22H2,1-2H3/b29-4+,30-13+.
What are the key properties of (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene?
(4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene has a molecular weight of 488.74 g/mol, XLogP of 9.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5E)-6-(1,7,8,8a-tetrahydronaphthalen-2-yl)-7-(cyclohexen-1-yl)-5-ethylidene-3-phenyl-4-propylidene-1-benzothiophene is sourced from PubChem (CID 88934185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).