(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

C36H34BBr — CID 140727732

IUPAC(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(Br)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C36H34BBr/c1-19-13-23(5)35(24(6)14-19)37(36-25(7)15-20(2)16-26(36)8)31-17-21(3)27-10-12-30-32(38)18-22(4)28-9-11-29(31)33(27)34(28)30/h9-18H,1-8H3
InChIKeyMGMGHNUDYNOFIY-UHFFFAOYSA-N
MW557.38 g/mol
LogP8.33
Rot. Bonds3

About (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane

(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140727732) has the molecular formula C36H34BBr and a molecular weight of 557.38 g/mol. Its IUPAC name is (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
PubChem CID140727732
Molecular FormulaC36H34BBr
Molecular Weight557.38 g/mol
Exact Mass556.19
IUPAC Name(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(Br)cc(C)c5ccc2c3c54)c(C)c1
InChIInChI=1S/C36H34BBr/c1-19-13-23(5)35(24(6)14-19)37(36-25(7)15-20(2)16-26(36)8)31-17-21(3)27-10-12-30-32(38)18-22(4)28-9-11-29(31)33(27)34(28)30/h9-18H,1-8H3
InChIKeyMGMGHNUDYNOFIY-UHFFFAOYSA-N
XLogP8.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.38
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane (CID 140727732) is (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2c(C)cc(C)cc2C)c2cc(C)c3ccc4c(Br)cc(C)c5ccc2c3c54)c(C)c1.
What is the InChIKey of (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is MGMGHNUDYNOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34BBr/c1-19-13-23(5)35(24(6)14-19)37(36-25(7)15-20(2)16-26(36)8)31-17-21(3)27-10-12-30-32(38)18-22(4)28-9-11-29(31)33(27)34(28)30/h9-18H,1-8H3.
What are the key properties of (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane?
(6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 557.38 g/mol, XLogP of 8.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-3,8-dimethylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140727732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).