3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene

C28H18Br4O8S4 — CID 90324244

IUPAC3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
SMILESBrc1cc2c(s1)-c1sc(-c3sc4c(c3Br)C35OCCOC3(OCCO5)c3cc(Br)sc3-4)c(Br)c1C13OCCOC21OCCO3
InChIInChI=1S/C28H18Br4O8S4/c29-13-9-11-19(41-13)21-15(27-25(11,33-1-5-37-27)34-2-6-38-27)17(31)23(43-21)24-18(32)16-22(44-24)20-12(10-14(30)42-20)26-28(16,39-7-3-35-26)40-8-4-36-26/h9-10H,1-8H2
InChIKeyKFRMDHHVDCONOG-UHFFFAOYSA-N
MW930.33 g/mol
LogP8.81
Rot. Bonds1

About 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene

3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene (PubChem CID 90324244) has the molecular formula C28H18Br4O8S4 and a molecular weight of 930.33 g/mol. Its IUPAC name is 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene.

Molecular Properties

Compound Name3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
PubChem CID90324244
Molecular FormulaC28H18Br4O8S4
Molecular Weight930.33 g/mol
Exact Mass925.66
IUPAC Name3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene
SMILESBrc1cc2c(s1)-c1sc(-c3sc4c(c3Br)C35OCCOC3(OCCO5)c3cc(Br)sc3-4)c(Br)c1C13OCCOC21OCCO3
InChIInChI=1S/C28H18Br4O8S4/c29-13-9-11-19(41-13)21-15(27-25(11,33-1-5-37-27)34-2-6-38-27)17(31)23(43-21)24-18(32)16-22(44-24)20-12(10-14(30)42-20)26-28(16,39-7-3-35-26)40-8-4-36-26/h9-10H,1-8H2
InChIKeyKFRMDHHVDCONOG-UHFFFAOYSA-N
XLogP8.81
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.33
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The IUPAC name of 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene (CID 90324244) is 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene.
What is the SMILES notation for 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The canonical SMILES for 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene is Brc1cc2c(s1)-c1sc(-c3sc4c(c3Br)C35OCCOC3(OCCO5)c3cc(Br)sc3-4)c(Br)c1C13OCCOC21OCCO3.
What is the InChIKey of 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
The InChIKey is KFRMDHHVDCONOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18Br4O8S4/c29-13-9-11-19(41-13)21-15(27-25(11,33-1-5-37-27)34-2-6-38-27)17(31)23(43-21)24-18(32)16-22(44-24)20-12(10-14(30)42-20)26-28(16,39-7-3-35-26)40-8-4-36-26/h9-10H,1-8H2.
What are the key properties of 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene?
3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene has a molecular weight of 930.33 g/mol, XLogP of 8.81, 1 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dibromo-4-(3,9-dibromo-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraen-4-yl)-13,16,17,20-tetraoxa-5,8-dithiapentacyclo[10.4.4.01,12.02,6.07,11]icosa-2(6),3,7(11),9-tetraene is sourced from PubChem (CID 90324244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).