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

C18H8Br2O2S2 — CID 58224215

IUPAC6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1c2c(=O)c3cc(Br)sc3c2c(C)c2c(=O)c3cc(Br)sc3c12
InChIInChI=1S/C18H8Br2O2S2/c1-5-11-14(18-7(15(11)21)3-10(20)24-18)6(2)12-13(5)17-8(16(12)22)4-9(19)23-17/h3-4H,1-2H3
InChIKeyQQASFVMOWXKYMA-UHFFFAOYSA-N
MW480.20 g/mol
LogP6.16
Rot. Bonds

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

6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (PubChem CID 58224215) has the molecular formula C18H8Br2O2S2 and a molecular weight of 480.20 g/mol. Its IUPAC name is 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.

Molecular Properties

Compound Name6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
PubChem CID58224215
Molecular FormulaC18H8Br2O2S2
Molecular Weight480.20 g/mol
Exact Mass477.83
IUPAC Name6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione
SMILESCc1c2c(=O)c3cc(Br)sc3c2c(C)c2c(=O)c3cc(Br)sc3c12
InChIInChI=1S/C18H8Br2O2S2/c1-5-11-14(18-7(15(11)21)3-10(20)24-18)6(2)12-13(5)17-8(16(12)22)4-9(19)23-17/h3-4H,1-2H3
InChIKeyQQASFVMOWXKYMA-UHFFFAOYSA-N
XLogP6.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The IUPAC name of 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione (CID 58224215) is 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione.
What is the SMILES notation for 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The canonical SMILES for 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is Cc1c2c(=O)c3cc(Br)sc3c2c(C)c2c(=O)c3cc(Br)sc3c12.
What is the InChIKey of 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
The InChIKey is QQASFVMOWXKYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2O2S2/c1-5-11-14(18-7(15(11)21)3-10(20)24-18)6(2)12-13(5)17-8(16(12)22)4-9(19)23-17/h3-4H,1-2H3.
What are the key properties of 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione?
6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione has a molecular weight of 480.20 g/mol, XLogP of 6.16, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-2,11-dimethyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dione is sourced from PubChem (CID 58224215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).