6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

C18H12Br2S2 — CID 58224390

IUPAC6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCC1c2cc3c(cc2-c2sc(Br)cc21)C(C)c1cc(Br)sc1-3
InChIInChI=1S/C18H12Br2S2/c1-7-9-3-14-10(8(2)12-6-16(20)22-18(12)14)4-13(9)17-11(7)5-15(19)21-17/h3-8H,1-2H3
InChIKeyAJPPQPIEAVECDZ-UHFFFAOYSA-N
MW452.24 g/mol
LogP7.60
Rot. Bonds

About 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene

6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (PubChem CID 58224390) has the molecular formula C18H12Br2S2 and a molecular weight of 452.24 g/mol. Its IUPAC name is 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.

Molecular Properties

Compound Name6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
PubChem CID58224390
Molecular FormulaC18H12Br2S2
Molecular Weight452.24 g/mol
Exact Mass449.87
IUPAC Name6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene
SMILESCC1c2cc3c(cc2-c2sc(Br)cc21)C(C)c1cc(Br)sc1-3
InChIInChI=1S/C18H12Br2S2/c1-7-9-3-14-10(8(2)12-6-16(20)22-18(12)14)4-13(9)17-11(7)5-15(19)21-17/h3-8H,1-2H3
InChIKeyAJPPQPIEAVECDZ-UHFFFAOYSA-N
XLogP7.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.24
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The IUPAC name of 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene (CID 58224390) is 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene.
What is the SMILES notation for 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The canonical SMILES for 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is CC1c2cc3c(cc2-c2sc(Br)cc21)C(C)c1cc(Br)sc1-3.
What is the InChIKey of 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
The InChIKey is AJPPQPIEAVECDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2S2/c1-7-9-3-14-10(8(2)12-6-16(20)22-18(12)14)4-13(9)17-11(7)5-15(19)21-17/h3-8H,1-2H3.
What are the key properties of 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene?
6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene has a molecular weight of 452.24 g/mol, XLogP of 7.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-9,18-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaene is sourced from PubChem (CID 58224390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).