2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

C24H26S2 — CID 58224271

IUPAC2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1cc2c(s1)-c1c(C)c3c(c(C)c1C2(C)C)-c1sc(C)cc1C3(C)C
InChIInChI=1S/C24H26S2/c1-11-9-15-21(25-11)17-13(3)20-18(14(4)19(17)23(15,5)6)22-16(24(20,7)8)10-12(2)26-22/h9-10H,1-8H3
InChIKeyHNLHHNCGGJMHEM-UHFFFAOYSA-N
MW378.61 g/mol
LogP7.66
Rot. Bonds

About 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (PubChem CID 58224271) has the molecular formula C24H26S2 and a molecular weight of 378.61 g/mol. Its IUPAC name is 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.

Molecular Properties

Compound Name2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
PubChem CID58224271
Molecular FormulaC24H26S2
Molecular Weight378.61 g/mol
Exact Mass378.15
IUPAC Name2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
SMILESCc1cc2c(s1)-c1c(C)c3c(c(C)c1C2(C)C)-c1sc(C)cc1C3(C)C
InChIInChI=1S/C24H26S2/c1-11-9-15-21(25-11)17-13(3)20-18(14(4)19(17)23(15,5)6)22-16(24(20,7)8)10-12(2)26-22/h9-10H,1-8H3
InChIKeyHNLHHNCGGJMHEM-UHFFFAOYSA-N
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The IUPAC name of 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene (CID 58224271) is 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene.
What is the SMILES notation for 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The canonical SMILES for 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is Cc1cc2c(s1)-c1c(C)c3c(c(C)c1C2(C)C)-c1sc(C)cc1C3(C)C.
What is the InChIKey of 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
The InChIKey is HNLHHNCGGJMHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S2/c1-11-9-15-21(25-11)17-13(3)20-18(14(4)19(17)23(15,5)6)22-16(24(20,7)8)10-12(2)26-22/h9-10H,1-8H3.
What are the key properties of 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene?
2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene has a molecular weight of 378.61 g/mol, XLogP of 7.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9,9,11,15,18,18-octamethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene is sourced from PubChem (CID 58224271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).