4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

C20H10Br2S6 — CID 90861121

IUPAC4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1c(-c2ccc(Br)s2)sc2c1sc1c3sc(-c4ccc(Br)s4)c(C)c3sc21
InChIInChI=1S/C20H10Br2S6/c1-7-13(9-3-5-11(21)23-9)25-17-15(7)27-20-18-16(28-19(17)20)8(2)14(26-18)10-4-6-12(22)24-10/h3-6H,1-2H3
InChIKeyVZAGAPLWJDHFRT-UHFFFAOYSA-N
MW602.51 g/mol
LogP10.99
Rot. Bonds2

About 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene

4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (PubChem CID 90861121) has the molecular formula C20H10Br2S6 and a molecular weight of 602.51 g/mol. Its IUPAC name is 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.

Molecular Properties

Compound Name4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
PubChem CID90861121
Molecular FormulaC20H10Br2S6
Molecular Weight602.51 g/mol
Exact Mass599.75
IUPAC Name4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
SMILESCc1c(-c2ccc(Br)s2)sc2c1sc1c3sc(-c4ccc(Br)s4)c(C)c3sc21
InChIInChI=1S/C20H10Br2S6/c1-7-13(9-3-5-11(21)23-9)25-17-15(7)27-20-18-16(28-19(17)20)8(2)14(26-18)10-4-6-12(22)24-10/h3-6H,1-2H3
InChIKeyVZAGAPLWJDHFRT-UHFFFAOYSA-N
XLogP10.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.51
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The IUPAC name of 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene (CID 90861121) is 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene.
What is the SMILES notation for 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The canonical SMILES for 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is Cc1c(-c2ccc(Br)s2)sc2c1sc1c3sc(-c4ccc(Br)s4)c(C)c3sc21.
What is the InChIKey of 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
The InChIKey is VZAGAPLWJDHFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Br2S6/c1-7-13(9-3-5-11(21)23-9)25-17-15(7)27-20-18-16(28-19(17)20)8(2)14(26-18)10-4-6-12(22)24-10/h3-6H,1-2H3.
What are the key properties of 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene?
4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene has a molecular weight of 602.51 g/mol, XLogP of 10.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(5-bromothiophen-2-yl)-5,12-dimethyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene is sourced from PubChem (CID 90861121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).