8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene

C28H16S4 — CID 122448647

IUPAC8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene
SMILESCc1cc2cc3cc4c(cc3cc2s1)sc1c2cc3cc5cc(C)sc5cc3cc2sc41
InChIInChI=1S/C28H16S4/c1-13-3-19-5-15-7-21-25(11-17(15)9-23(19)29-13)31-28-22-8-16-6-20-4-14(2)30-24(20)10-18(16)12-26(22)32-27(21)28/h3-12H,1-2H3
InChIKeyUKACWGHOOZQMRP-UHFFFAOYSA-N
MW480.70 g/mol
LogP10.62
Rot. Bonds

About 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene

8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene (PubChem CID 122448647) has the molecular formula C28H16S4 and a molecular weight of 480.70 g/mol. Its IUPAC name is 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene.

Molecular Properties

Compound Name8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene
PubChem CID122448647
Molecular FormulaC28H16S4
Molecular Weight480.70 g/mol
Exact Mass480.01
IUPAC Name8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene
SMILESCc1cc2cc3cc4c(cc3cc2s1)sc1c2cc3cc5cc(C)sc5cc3cc2sc41
InChIInChI=1S/C28H16S4/c1-13-3-19-5-15-7-21-25(11-17(15)9-23(19)29-13)31-28-22-8-16-6-20-4-14(2)30-24(20)10-18(16)12-26(22)32-27(21)28/h3-12H,1-2H3
InChIKeyUKACWGHOOZQMRP-UHFFFAOYSA-N
XLogP10.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.70
LogP ≤ 510.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene?
The IUPAC name of 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene (CID 122448647) is 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene.
What is the SMILES notation for 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene?
The canonical SMILES for 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene is Cc1cc2cc3cc4c(cc3cc2s1)sc1c2cc3cc5cc(C)sc5cc3cc2sc41.
What is the InChIKey of 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene?
The InChIKey is UKACWGHOOZQMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16S4/c1-13-3-19-5-15-7-21-25(11-17(15)9-23(19)29-13)31-28-22-8-16-6-20-4-14(2)30-24(20)10-18(16)12-26(22)32-27(21)28/h3-12H,1-2H3.
What are the key properties of 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene?
8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene has a molecular weight of 480.70 g/mol, XLogP of 10.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,23-dimethyl-9,15,24,30-tetrathiaoctacyclo[14.14.0.02,14.04,12.06,10.017,29.019,27.021,25]triaconta-1(16),2(14),3,5,7,10,12,17(29),18,20,22,25,27-tridecaene is sourced from PubChem (CID 122448647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).