(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene

C34H28S4 — CID 15320202

IUPAC(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene
SMILESc1ccc(/C2=C3C(=C(/c4ccccc4)SCCS2)/[C@@]2(c4ccccc4)SCCS[C@@]/32c2ccccc2)cc1
InChIInChI=1S/C34H28S4/c1-5-13-25(14-6-1)31-29-30(32(36-22-21-35-31)26-15-7-2-8-16-26)34(28-19-11-4-12-20-28)33(29,37-23-24-38-34)27-17-9-3-10-18-27/h1-20H,21-24H2/b31-29+,32-30+/t33-,34+
InChIKeyCWOHXQHVZFESRK-QUFATCTRSA-N
MW564.87 g/mol
LogP9.57
Rot. Bonds4

About (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene

(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene (PubChem CID 15320202) has the molecular formula C34H28S4 and a molecular weight of 564.87 g/mol. Its IUPAC name is (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene.

Molecular Properties

Compound Name(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene
PubChem CID15320202
Molecular FormulaC34H28S4
Molecular Weight564.87 g/mol
Exact Mass564.11
IUPAC Name(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene
SMILESc1ccc(/C2=C3C(=C(/c4ccccc4)SCCS2)/[C@@]2(c4ccccc4)SCCS[C@@]/32c2ccccc2)cc1
InChIInChI=1S/C34H28S4/c1-5-13-25(14-6-1)31-29-30(32(36-22-21-35-31)26-15-7-2-8-16-26)34(28-19-11-4-12-20-28)33(29,37-23-24-38-34)27-17-9-3-10-18-27/h1-20H,21-24H2/b31-29+,32-30+/t33-,34+
InChIKeyCWOHXQHVZFESRK-QUFATCTRSA-N
XLogP9.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.87
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene?
The IUPAC name of (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene (CID 15320202) is (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene.
What is the SMILES notation for (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene?
The canonical SMILES for (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene is c1ccc(/C2=C3C(=C(/c4ccccc4)SCCS2)/[C@@]2(c4ccccc4)SCCS[C@@]/32c2ccccc2)cc1.
What is the InChIKey of (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene?
The InChIKey is CWOHXQHVZFESRK-QUFATCTRSA-N. The full InChI is InChI=1S/C34H28S4/c1-5-13-25(14-6-1)31-29-30(32(36-22-21-35-31)26-15-7-2-8-16-26)34(28-19-11-4-12-20-28)33(29,37-23-24-38-34)27-17-9-3-10-18-27/h1-20H,21-24H2/b31-29+,32-30+/t33-,34+.
What are the key properties of (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene?
(1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene has a molecular weight of 564.87 g/mol, XLogP of 9.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2S,7R,8E)-2,7,9,14-tetraphenyl-3,6,10,13-tetrathiatricyclo[6.6.0.02,7]tetradeca-1(14),8-diene is sourced from PubChem (CID 15320202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).