3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene

C26H22S4 — CID 129151084

IUPAC3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene
SMILESCc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc2cc(C)sc2c1C4(C)C
InChIInChI=1S/C26H22S4/c1-11-9-15-20(27-11)13-7-8-14-18-23(30-21(14)17(13)25(15,3)4)24-19(26(18,5)6)22-16(29-24)10-12(2)28-22/h7-10H,1-6H3
InChIKeyHIYTYDAFOJLHEF-UHFFFAOYSA-N
MW462.73 g/mol
LogP9.47
Rot. Bonds

About 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene

3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene (PubChem CID 129151084) has the molecular formula C26H22S4 and a molecular weight of 462.73 g/mol. Its IUPAC name is 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene.

Molecular Properties

Compound Name3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene
PubChem CID129151084
Molecular FormulaC26H22S4
Molecular Weight462.73 g/mol
Exact Mass462.06
IUPAC Name3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene
SMILESCc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc2cc(C)sc2c1C4(C)C
InChIInChI=1S/C26H22S4/c1-11-9-15-20(27-11)13-7-8-14-18-23(30-21(14)17(13)25(15,3)4)24-19(26(18,5)6)22-16(29-24)10-12(2)28-22/h7-10H,1-6H3
InChIKeyHIYTYDAFOJLHEF-UHFFFAOYSA-N
XLogP9.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.73
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene?
The IUPAC name of 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene (CID 129151084) is 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene.
What is the SMILES notation for 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene?
The canonical SMILES for 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene is Cc1cc2c(s1)-c1ccc3c4c(sc3c1C2(C)C)-c1sc2cc(C)sc2c1C4(C)C.
What is the InChIKey of 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene?
The InChIKey is HIYTYDAFOJLHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S4/c1-11-9-15-20(27-11)13-7-8-14-18-23(30-21(14)17(13)25(15,3)4)24-19(26(18,5)6)22-16(29-24)10-12(2)28-22/h7-10H,1-6H3.
What are the key properties of 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene?
3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene has a molecular weight of 462.73 g/mol, XLogP of 9.47, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7,16,16,19-hexamethyl-6,10,13,20-tetrathiaheptacyclo[12.10.0.02,12.04,11.05,9.015,22.017,21]tetracosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18,23-nonaene is sourced from PubChem (CID 129151084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).