3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide

C42H28O2S — CID 12747549

IUPAC3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc21
InChIInChI=1S/C42H28O2S/c43-45(44)35-27-15-13-25-33(35)41-39(31-21-9-3-10-22-31)37(29-17-5-1-6-18-29)38(30-19-7-2-8-20-30)40(32-23-11-4-12-24-32)42(41)34-26-14-16-28-36(34)45/h1-28H
InChIKeyGEXXWRNPXTZLOB-UHFFFAOYSA-N
MW596.75 g/mol
LogP10.83
Rot. Bonds4

About 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide

3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide (PubChem CID 12747549) has the molecular formula C42H28O2S and a molecular weight of 596.75 g/mol. Its IUPAC name is 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide.

Molecular Properties

Compound Name3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
PubChem CID12747549
Molecular FormulaC42H28O2S
Molecular Weight596.75 g/mol
Exact Mass596.18
IUPAC Name3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide
SMILESO=S1(=O)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc21
InChIInChI=1S/C42H28O2S/c43-45(44)35-27-15-13-25-33(35)41-39(31-21-9-3-10-22-31)37(29-17-5-1-6-18-29)38(30-19-7-2-8-20-30)40(32-23-11-4-12-24-32)42(41)34-26-14-16-28-36(34)45/h1-28H
InChIKeyGEXXWRNPXTZLOB-UHFFFAOYSA-N
XLogP10.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide?
The IUPAC name of 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide (CID 12747549) is 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide.
What is the SMILES notation for 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide?
The canonical SMILES for 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide is O=S1(=O)c2ccccc2-c2c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc21.
What is the InChIKey of 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide?
The InChIKey is GEXXWRNPXTZLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28O2S/c43-45(44)35-27-15-13-25-33(35)41-39(31-21-9-3-10-22-31)37(29-17-5-1-6-18-29)38(30-19-7-2-8-20-30)40(32-23-11-4-12-24-32)42(41)34-26-14-16-28-36(34)45/h1-28H.
What are the key properties of 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide?
3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide has a molecular weight of 596.75 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetraphenyl-14λ6-thiatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene 14,14-dioxide is sourced from PubChem (CID 12747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).