dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate

C28H22Br2O4S2 — CID 138963749

IUPACdimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(Br)s3)cc1CCc1cc(C(=O)OC)c(cc1-c1ccc(Br)s1)CC2
InChIInChI=1S/C28H22Br2O4S2/c1-33-27(31)21-13-15-4-6-18-12-20(24-8-10-26(30)36-24)16(14-22(18)28(32)34-2)3-5-17(21)11-19(15)23-7-9-25(29)35-23/h7-14H,3-6H2,1-2H3
InChIKeySARYXIGJEBNBQG-UHFFFAOYSA-N
MW646.42 g/mol
LogP8.13
Rot. Bonds4

About dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate

dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate (PubChem CID 138963749) has the molecular formula C28H22Br2O4S2 and a molecular weight of 646.42 g/mol. Its IUPAC name is dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate
PubChem CID138963749
Molecular FormulaC28H22Br2O4S2
Molecular Weight646.42 g/mol
Exact Mass643.93
IUPAC Namedimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate
SMILESCOC(=O)c1cc2c(-c3ccc(Br)s3)cc1CCc1cc(C(=O)OC)c(cc1-c1ccc(Br)s1)CC2
InChIInChI=1S/C28H22Br2O4S2/c1-33-27(31)21-13-15-4-6-18-12-20(24-8-10-26(30)36-24)16(14-22(18)28(32)34-2)3-5-17(21)11-19(15)23-7-9-25(29)35-23/h7-14H,3-6H2,1-2H3
InChIKeySARYXIGJEBNBQG-UHFFFAOYSA-N
XLogP8.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.42
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate?
The IUPAC name of dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate (CID 138963749) is dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate.
What is the SMILES notation for dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate?
The canonical SMILES for dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate is COC(=O)c1cc2c(-c3ccc(Br)s3)cc1CCc1cc(C(=O)OC)c(cc1-c1ccc(Br)s1)CC2.
What is the InChIKey of dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate?
The InChIKey is SARYXIGJEBNBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2O4S2/c1-33-27(31)21-13-15-4-6-18-12-20(24-8-10-26(30)36-24)16(14-22(18)28(32)34-2)3-5-17(21)11-19(15)23-7-9-25(29)35-23/h7-14H,3-6H2,1-2H3.
What are the key properties of dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate?
dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate has a molecular weight of 646.42 g/mol, XLogP of 8.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 13,15-bis(5-bromothiophen-2-yl)tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaene-5,11-dicarboxylate is sourced from PubChem (CID 138963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).