7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol

C24H6Br4Cl6SSi2 — CID 167515627

IUPAC7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol
SMILESSc1cc2ccc3ccc4c(Br)c(Br)c5c(Br)c(Br)c6c([Si](Cl)(Cl)Cl)c([Si](Cl)(Cl)Cl)c1c1c2c3c4c5c61
InChIInChI=1S/C24H6Br4Cl6SSi2/c25-19-8-4-3-6-1-2-7-5-9(35)13-14-11(7)10(6)12(8)15-16(14)18(22(28)21(27)17(15)20(19)26)24(37(32,33)34)23(13)36(29,30)31/h1-5,35H
InChIKeySYQPVQBORNZURE-UHFFFAOYSA-N
MW914.88 g/mol
LogP11.98
Rot. Bonds2

About 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol

7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol (PubChem CID 167515627) has the molecular formula C24H6Br4Cl6SSi2 and a molecular weight of 914.88 g/mol. Its IUPAC name is 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol.

Molecular Properties

Compound Name7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol
PubChem CID167515627
Molecular FormulaC24H6Br4Cl6SSi2
Molecular Weight914.88 g/mol
Exact Mass907.46
IUPAC Name7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol
SMILESSc1cc2ccc3ccc4c(Br)c(Br)c5c(Br)c(Br)c6c([Si](Cl)(Cl)Cl)c([Si](Cl)(Cl)Cl)c1c1c2c3c4c5c61
InChIInChI=1S/C24H6Br4Cl6SSi2/c25-19-8-4-3-6-1-2-7-5-9(35)13-14-11(7)10(6)12(8)15-16(14)18(22(28)21(27)17(15)20(19)26)24(37(32,33)34)23(13)36(29,30)31/h1-5,35H
InChIKeySYQPVQBORNZURE-UHFFFAOYSA-N
XLogP11.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.88
LogP ≤ 511.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol?
The IUPAC name of 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol (CID 167515627) is 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol.
What is the SMILES notation for 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol?
The canonical SMILES for 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol is Sc1cc2ccc3ccc4c(Br)c(Br)c5c(Br)c(Br)c6c([Si](Cl)(Cl)Cl)c([Si](Cl)(Cl)Cl)c1c1c2c3c4c5c61.
What is the InChIKey of 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol?
The InChIKey is SYQPVQBORNZURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6Br4Cl6SSi2/c25-19-8-4-3-6-1-2-7-5-9(35)13-14-11(7)10(6)12(8)15-16(14)18(22(28)21(27)17(15)20(19)26)24(37(32,33)34)23(13)36(29,30)31/h1-5,35H.
What are the key properties of 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol?
7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol has a molecular weight of 914.88 g/mol, XLogP of 11.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrabromo-11,12-bis(trichlorosilyl)coronene-1-thiol is sourced from PubChem (CID 167515627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).