tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane

C54H75BiS3 — CID 87489335

IUPACtris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane
SMILESc1cc(C2CCCCC2)c(S[Bi](Sc2c(C3CCCCC3)cccc2C2CCCCC2)Sc2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/3C18H26S.Bi/c3*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;/h3*7,12-15,19H,1-6,8-11H2;/q;;;+3/p-3
InChIKeyZGGPCHGJLQSZSN-UHFFFAOYSA-K
MW1029.37 g/mol
LogP18.63
Rot. Bonds12

About tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane

tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane (PubChem CID 87489335) has the molecular formula C54H75BiS3 and a molecular weight of 1029.37 g/mol. Its IUPAC name is tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane.

Molecular Properties

Compound Nametris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane
PubChem CID87489335
Molecular FormulaC54H75BiS3
Molecular Weight1029.37 g/mol
Exact Mass1028.48
IUPAC Nametris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane
SMILESc1cc(C2CCCCC2)c(S[Bi](Sc2c(C3CCCCC3)cccc2C2CCCCC2)Sc2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1
InChIInChI=1S/3C18H26S.Bi/c3*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;/h3*7,12-15,19H,1-6,8-11H2;/q;;;+3/p-3
InChIKeyZGGPCHGJLQSZSN-UHFFFAOYSA-K
XLogP18.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.37
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane?
The IUPAC name of tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane (CID 87489335) is tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane.
What is the SMILES notation for tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane?
The canonical SMILES for tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane is c1cc(C2CCCCC2)c(S[Bi](Sc2c(C3CCCCC3)cccc2C2CCCCC2)Sc2c(C3CCCCC3)cccc2C2CCCCC2)c(C2CCCCC2)c1.
What is the InChIKey of tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane?
The InChIKey is ZGGPCHGJLQSZSN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H26S.Bi/c3*19-18-16(14-8-3-1-4-9-14)12-7-13-17(18)15-10-5-2-6-11-15;/h3*7,12-15,19H,1-6,8-11H2;/q;;;+3/p-3.
What are the key properties of tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane?
tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane has a molecular weight of 1029.37 g/mol, XLogP of 18.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(2,6-dicyclohexylphenyl)sulfanyl]bismuthane is sourced from PubChem (CID 87489335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).