2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene

C38H36S4 — CID 10793941

IUPAC2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene
SMILESC1=C(c2ccccc2)SCCCCSC(c2ccccc2)=C=C(c2ccccc2)SCCCCSC=1c1ccccc1
InChIInChI=1S/C38H36S4/c1-5-17-31(18-6-1)35-29-36(32-19-7-2-8-20-32)40-26-15-16-28-42-38(34-23-11-4-12-24-34)30-37(33-21-9-3-10-22-33)41-27-14-13-25-39-35/h1-12,17-24H,13-16,25-28H2
InChIKeyVZZCNODGJOUWTE-UHFFFAOYSA-N
MW620.97 g/mol
LogP11.86
Rot. Bonds4

About 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene

2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene (PubChem CID 10793941) has the molecular formula C38H36S4 and a molecular weight of 620.97 g/mol. Its IUPAC name is 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene.

Molecular Properties

Compound Name2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene
PubChem CID10793941
Molecular FormulaC38H36S4
Molecular Weight620.97 g/mol
Exact Mass620.17
IUPAC Name2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene
SMILESC1=C(c2ccccc2)SCCCCSC(c2ccccc2)=C=C(c2ccccc2)SCCCCSC=1c1ccccc1
InChIInChI=1S/C38H36S4/c1-5-17-31(18-6-1)35-29-36(32-19-7-2-8-20-32)40-26-15-16-28-42-38(34-23-11-4-12-24-34)30-37(33-21-9-3-10-22-33)41-27-14-13-25-39-35/h1-12,17-24H,13-16,25-28H2
InChIKeyVZZCNODGJOUWTE-UHFFFAOYSA-N
XLogP11.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.97
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene?
The IUPAC name of 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene (CID 10793941) is 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene.
What is the SMILES notation for 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene?
The canonical SMILES for 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene is C1=C(c2ccccc2)SCCCCSC(c2ccccc2)=C=C(c2ccccc2)SCCCCSC=1c1ccccc1.
What is the InChIKey of 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene?
The InChIKey is VZZCNODGJOUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36S4/c1-5-17-31(18-6-1)35-29-36(32-19-7-2-8-20-32)40-26-15-16-28-42-38(34-23-11-4-12-24-34)30-37(33-21-9-3-10-22-33)41-27-14-13-25-39-35/h1-12,17-24H,13-16,25-28H2.
What are the key properties of 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene?
2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene has a molecular weight of 620.97 g/mol, XLogP of 11.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,11,13-tetraphenyl-1,5,10,14-tetrathiacyclooctadeca-2,3,11,12-tetraene is sourced from PubChem (CID 10793941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).