3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene

C26H12S4 — CID 123242339

IUPAC3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
SMILESc1cc2cc3c(cc2s1)sc1c3ccc2c1ccc1c3cc4ccsc4cc3sc12
InChIInChI=1S/C26H12S4/c1-3-17-19-9-13-5-7-27-21(13)11-23(19)30-26(17)16-2-4-18-20-10-14-6-8-28-22(14)12-24(20)29-25(18)15(1)16/h1-12H
InChIKeyWHAIJUCYCRVEPH-UHFFFAOYSA-N
MW452.65 g/mol
LogP10.01
Rot. Bonds

About 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene

3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene (PubChem CID 123242339) has the molecular formula C26H12S4 and a molecular weight of 452.65 g/mol. Its IUPAC name is 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene.

Molecular Properties

Compound Name3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
PubChem CID123242339
Molecular FormulaC26H12S4
Molecular Weight452.65 g/mol
Exact Mass451.98
IUPAC Name3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene
SMILESc1cc2cc3c(cc2s1)sc1c3ccc2c1ccc1c3cc4ccsc4cc3sc12
InChIInChI=1S/C26H12S4/c1-3-17-19-9-13-5-7-27-21(13)11-23(19)30-26(17)16-2-4-18-20-10-14-6-8-28-22(14)12-24(20)29-25(18)15(1)16/h1-12H
InChIKeyWHAIJUCYCRVEPH-UHFFFAOYSA-N
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene?
The IUPAC name of 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene (CID 123242339) is 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene.
What is the SMILES notation for 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene?
The canonical SMILES for 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene is c1cc2cc3c(cc2s1)sc1c3ccc2c1ccc1c3cc4ccsc4cc3sc12.
What is the InChIKey of 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene?
The InChIKey is WHAIJUCYCRVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12S4/c1-3-17-19-9-13-5-7-27-21(13)11-23(19)30-26(17)16-2-4-18-20-10-14-6-8-28-22(14)12-24(20)29-25(18)15(1)16/h1-12H.
What are the key properties of 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene?
3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene has a molecular weight of 452.65 g/mol, XLogP of 10.01, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,18,22-tetrathiaoctacyclo[14.14.0.02,13.04,12.06,10.017,28.019,27.021,25]triaconta-1(16),2(13),4(12),5,8,10,14,17(28),19(27),20,23,25,29-tridecaene is sourced from PubChem (CID 123242339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).