9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene

C26H16N2S6 — CID 58340026

IUPAC9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
SMILESCc1cc2c(s1)c1sc3c4cc5sc6c(sc7c8sc(C)cc8n(C)c67)c5cc4sc3c1n2C
InChIInChI=1S/C26H16N2S6/c1-9-5-13-21(29-9)25-17(27(13)3)23-19(33-25)11-7-16-12(8-15(11)31-23)20-24(32-16)18-26(34-20)22-14(28(18)4)6-10(2)30-22/h5-8H,1-4H3
InChIKeyNHBOMXZBKLZBHK-UHFFFAOYSA-N
MW548.83 g/mol
LogP10.58
Rot. Bonds

About 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene

9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene (PubChem CID 58340026) has the molecular formula C26H16N2S6 and a molecular weight of 548.83 g/mol. Its IUPAC name is 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene.

Molecular Properties

Compound Name9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
PubChem CID58340026
Molecular FormulaC26H16N2S6
Molecular Weight548.83 g/mol
Exact Mass547.96
IUPAC Name9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene
SMILESCc1cc2c(s1)c1sc3c4cc5sc6c(sc7c8sc(C)cc8n(C)c67)c5cc4sc3c1n2C
InChIInChI=1S/C26H16N2S6/c1-9-5-13-21(29-9)25-17(27(13)3)23-19(33-25)11-7-16-12(8-15(11)31-23)20-24(32-16)18-26(34-20)22-14(28(18)4)6-10(2)30-22/h5-8H,1-4H3
InChIKeyNHBOMXZBKLZBHK-UHFFFAOYSA-N
XLogP10.58
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.83
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The IUPAC name of 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene (CID 58340026) is 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene.
What is the SMILES notation for 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The canonical SMILES for 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene is Cc1cc2c(s1)c1sc3c4cc5sc6c(sc7c8sc(C)cc8n(C)c67)c5cc4sc3c1n2C.
What is the InChIKey of 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
The InChIKey is NHBOMXZBKLZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2S6/c1-9-5-13-21(29-9)25-17(27(13)3)23-19(33-25)11-7-16-12(8-15(11)31-23)20-24(32-16)18-26(34-20)22-14(28(18)4)6-10(2)30-22/h5-8H,1-4H3.
What are the key properties of 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene?
9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene has a molecular weight of 548.83 g/mol, XLogP of 10.58, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,12,24,27-tetramethyl-5,8,15,20,23,30-hexathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaene is sourced from PubChem (CID 58340026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).