2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

C23H27BS3 — CID 177474477

IUPAC2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCC(C)c1cc(C(C)C)c(B2c3sccc3Sc3ccsc32)c(C(C)C)c1
InChIInChI=1S/C23H27BS3/c1-13(2)16-11-17(14(3)4)21(18(12-16)15(5)6)24-22-19(7-9-25-22)27-20-8-10-26-23(20)24/h7-15H,1-6H3
InChIKeyLSOVIPSQHHOYIK-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.16
Rot. Bonds4

About 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene

2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (PubChem CID 177474477) has the molecular formula C23H27BS3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.

Molecular Properties

Compound Name2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
PubChem CID177474477
Molecular FormulaC23H27BS3
Molecular Weight410.48 g/mol
Exact Mass410.14
IUPAC Name2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene
SMILESCC(C)c1cc(C(C)C)c(B2c3sccc3Sc3ccsc32)c(C(C)C)c1
InChIInChI=1S/C23H27BS3/c1-13(2)16-11-17(14(3)4)21(18(12-16)15(5)6)24-22-19(7-9-25-22)27-20-8-10-26-23(20)24/h7-15H,1-6H3
InChIKeyLSOVIPSQHHOYIK-UHFFFAOYSA-N
XLogP6.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The IUPAC name of 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene (CID 177474477) is 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene.
What is the SMILES notation for 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The canonical SMILES for 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is CC(C)c1cc(C(C)C)c(B2c3sccc3Sc3ccsc32)c(C(C)C)c1.
What is the InChIKey of 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
The InChIKey is LSOVIPSQHHOYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BS3/c1-13(2)16-11-17(14(3)4)21(18(12-16)15(5)6)24-22-19(7-9-25-22)27-20-8-10-26-23(20)24/h7-15H,1-6H3.
What are the key properties of 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene?
2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene has a molecular weight of 410.48 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,6-tri(propan-2-yl)phenyl]-4,8,12-trithia-2-boratricyclo[7.3.0.03,7]dodeca-1(9),3(7),5,10-tetraene is sourced from PubChem (CID 177474477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).