5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

C18H8Br2S2 — CID 58004069

IUPAC5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESBrc1ccc2sc3ccc4sc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C18H8Br2S2/c19-9-1-3-13-11(7-9)17-15(21-13)5-6-16-18(17)12-8-10(20)2-4-14(12)22-16/h1-8H
InChIKeyHIOWBHIHAKJZMU-UHFFFAOYSA-N
MW448.20 g/mol
LogP7.95
Rot. Bonds

About 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene

5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (PubChem CID 58004069) has the molecular formula C18H8Br2S2 and a molecular weight of 448.20 g/mol. Its IUPAC name is 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.

Molecular Properties

Compound Name5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
PubChem CID58004069
Molecular FormulaC18H8Br2S2
Molecular Weight448.20 g/mol
Exact Mass445.84
IUPAC Name5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
SMILESBrc1ccc2sc3ccc4sc5ccc(Br)cc5c4c3c2c1
InChIInChI=1S/C18H8Br2S2/c19-9-1-3-13-11(7-9)17-15(21-13)5-6-16-18(17)12-8-10(20)2-4-14(12)22-16/h1-8H
InChIKeyHIOWBHIHAKJZMU-UHFFFAOYSA-N
XLogP7.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.20
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The IUPAC name of 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene (CID 58004069) is 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene.
What is the SMILES notation for 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The canonical SMILES for 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is Brc1ccc2sc3ccc4sc5ccc(Br)cc5c4c3c2c1.
What is the InChIKey of 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
The InChIKey is HIOWBHIHAKJZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Br2S2/c19-9-1-3-13-11(7-9)17-15(21-13)5-6-16-18(17)12-8-10(20)2-4-14(12)22-16/h1-8H.
What are the key properties of 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene?
5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene has a molecular weight of 448.20 g/mol, XLogP of 7.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dibromo-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene is sourced from PubChem (CID 58004069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).