4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene

C14H3Br3S4 — CID 140900317

IUPAC4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
SMILESBrc1cc2c(s1)c1sc(Br)cc1c1c3sc(Br)cc3sc21
InChIInChI=1S/C14H3Br3S4/c15-7-1-4-10-11(18-6-3-9(17)21-14(6)10)5-2-8(16)20-13(5)12(4)19-7/h1-3H
InChIKeyPPBCONJYTSVCAW-UHFFFAOYSA-N
MW539.16 g/mol
LogP8.83
Rot. Bonds

About 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene

4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene (PubChem CID 140900317) has the molecular formula C14H3Br3S4 and a molecular weight of 539.16 g/mol. Its IUPAC name is 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene.

Molecular Properties

Compound Name4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
PubChem CID140900317
Molecular FormulaC14H3Br3S4
Molecular Weight539.16 g/mol
Exact Mass535.67
IUPAC Name4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
SMILESBrc1cc2c(s1)c1sc(Br)cc1c1c3sc(Br)cc3sc21
InChIInChI=1S/C14H3Br3S4/c15-7-1-4-10-11(18-6-3-9(17)21-14(6)10)5-2-8(16)20-13(5)12(4)19-7/h1-3H
InChIKeyPPBCONJYTSVCAW-UHFFFAOYSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.16
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The IUPAC name of 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene (CID 140900317) is 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene.
What is the SMILES notation for 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The canonical SMILES for 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene is Brc1cc2c(s1)c1sc(Br)cc1c1c3sc(Br)cc3sc21.
What is the InChIKey of 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The InChIKey is PPBCONJYTSVCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H3Br3S4/c15-7-1-4-10-11(18-6-3-9(17)21-14(6)10)5-2-8(16)20-13(5)12(4)19-7/h1-3H.
What are the key properties of 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene has a molecular weight of 539.16 g/mol, XLogP of 8.83, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,15-tribromo-5,8,14,18-tetrathiapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene is sourced from PubChem (CID 140900317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).