3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene

C32H28S2 — CID 101182324

IUPAC3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene
SMILESc1cc2ccc1CCc1ccc(c3c1Sc1c4ccc(c1S3)CCc1ccc(cc1)CC4)CC2
InChIInChI=1S/C32H28S2/c1-2-22-4-3-21(1)9-13-25-17-18-26(14-10-22)30-29(25)33-31-27-15-11-23-5-7-24(8-6-23)12-16-28(20-19-27)32(31)34-30/h1-8,17-20H,9-16H2
InChIKeySOQPHXPMKLFEMP-UHFFFAOYSA-N
MW476.71 g/mol
LogP8.07
Rot. Bonds

About 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene

3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene (PubChem CID 101182324) has the molecular formula C32H28S2 and a molecular weight of 476.71 g/mol. Its IUPAC name is 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene.

Molecular Properties

Compound Name3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene
PubChem CID101182324
Molecular FormulaC32H28S2
Molecular Weight476.71 g/mol
Exact Mass476.16
IUPAC Name3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene
SMILESc1cc2ccc1CCc1ccc(c3c1Sc1c4ccc(c1S3)CCc1ccc(cc1)CC4)CC2
InChIInChI=1S/C32H28S2/c1-2-22-4-3-21(1)9-13-25-17-18-26(14-10-22)30-29(25)33-31-27-15-11-23-5-7-24(8-6-23)12-16-28(20-19-27)32(31)34-30/h1-8,17-20H,9-16H2
InChIKeySOQPHXPMKLFEMP-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.71
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene?
The IUPAC name of 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene (CID 101182324) is 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene.
What is the SMILES notation for 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene?
The canonical SMILES for 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene is c1cc2ccc1CCc1ccc(c3c1Sc1c4ccc(c1S3)CCc1ccc(cc1)CC4)CC2.
What is the InChIKey of 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene?
The InChIKey is SOQPHXPMKLFEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28S2/c1-2-22-4-3-21(1)9-13-25-17-18-26(14-10-22)30-29(25)33-31-27-15-11-23-5-7-24(8-6-23)12-16-28(20-19-27)32(31)34-30/h1-8,17-20H,9-16H2.
What are the key properties of 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene?
3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene has a molecular weight of 476.71 g/mol, XLogP of 8.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dithiaheptacyclo[16.8.2.25,14.28,11.221,24.02,17.04,15]tetratriaconta-1,4,8,10,14,17,21,23,27,29,31,33-dodecaene is sourced from PubChem (CID 101182324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).