tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane

C54H42InN3S3 — CID 87873520

IUPACtris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane
SMILESc1ccc(CSc2ccccc2-c2ncccc2[In](c2cccnc2-c2ccccc2SCc2ccccc2)c2cccnc2-c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/3C18H14NS.In/c3*1-2-8-15(9-3-1)14-20-18-12-5-4-10-16(18)17-11-6-7-13-19-17;/h3*1-10,12-13H,14H2;
InChIKeyLUSFVAISQUWAGR-UHFFFAOYSA-N
MW943.97 g/mol
LogP12.27
Rot. Bonds15

About tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane

tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane (PubChem CID 87873520) has the molecular formula C54H42InN3S3 and a molecular weight of 943.97 g/mol. Its IUPAC name is tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane.

Molecular Properties

Compound Nametris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane
PubChem CID87873520
Molecular FormulaC54H42InN3S3
Molecular Weight943.97 g/mol
Exact Mass943.16
IUPAC Nametris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane
SMILESc1ccc(CSc2ccccc2-c2ncccc2[In](c2cccnc2-c2ccccc2SCc2ccccc2)c2cccnc2-c2ccccc2SCc2ccccc2)cc1
InChIInChI=1S/3C18H14NS.In/c3*1-2-8-15(9-3-1)14-20-18-12-5-4-10-16(18)17-11-6-7-13-19-17;/h3*1-10,12-13H,14H2;
InChIKeyLUSFVAISQUWAGR-UHFFFAOYSA-N
XLogP12.27
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.97
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane?
The IUPAC name of tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane (CID 87873520) is tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane.
What is the SMILES notation for tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane?
The canonical SMILES for tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane is c1ccc(CSc2ccccc2-c2ncccc2[In](c2cccnc2-c2ccccc2SCc2ccccc2)c2cccnc2-c2ccccc2SCc2ccccc2)cc1.
What is the InChIKey of tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane?
The InChIKey is LUSFVAISQUWAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H14NS.In/c3*1-2-8-15(9-3-1)14-20-18-12-5-4-10-16(18)17-11-6-7-13-19-17;/h3*1-10,12-13H,14H2;.
What are the key properties of tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane?
tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane has a molecular weight of 943.97 g/mol, XLogP of 12.27, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(2-benzylsulfanylphenyl)-3-pyridinyl]indigane is sourced from PubChem (CID 87873520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).