2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene

C32H44Br2 — CID 10886427

IUPAC2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene
SMILESCCCCCCCCC1Cc2cc(Br)cc3c2-c2c(cc(Br)cc21)CC3CCCCCCCC
InChIInChI=1S/C32H44Br2/c1-3-5-7-9-11-13-15-23-17-25-19-28(34)22-30-24(16-14-12-10-8-6-4-2)18-26-20-27(33)21-29(23)31(26)32(25)30/h19-24H,3-18H2,1-2H3
InChIKeyLQDRGGNIDQCWEH-UHFFFAOYSA-N
MW588.51 g/mol
LogP11.66
Rot. Bonds14

About 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene

2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene (PubChem CID 10886427) has the molecular formula C32H44Br2 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene.

Molecular Properties

Compound Name2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene
PubChem CID10886427
Molecular FormulaC32H44Br2
Molecular Weight588.51 g/mol
Exact Mass586.18
IUPAC Name2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene
SMILESCCCCCCCCC1Cc2cc(Br)cc3c2-c2c(cc(Br)cc21)CC3CCCCCCCC
InChIInChI=1S/C32H44Br2/c1-3-5-7-9-11-13-15-23-17-25-19-28(34)22-30-24(16-14-12-10-8-6-4-2)18-26-20-27(33)21-29(23)31(26)32(25)30/h19-24H,3-18H2,1-2H3
InChIKeyLQDRGGNIDQCWEH-UHFFFAOYSA-N
XLogP11.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene?
The IUPAC name of 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene (CID 10886427) is 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene.
What is the SMILES notation for 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene?
The canonical SMILES for 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene is CCCCCCCCC1Cc2cc(Br)cc3c2-c2c(cc(Br)cc21)CC3CCCCCCCC.
What is the InChIKey of 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene?
The InChIKey is LQDRGGNIDQCWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44Br2/c1-3-5-7-9-11-13-15-23-17-25-19-28(34)22-30-24(16-14-12-10-8-6-4-2)18-26-20-27(33)21-29(23)31(26)32(25)30/h19-24H,3-18H2,1-2H3.
What are the key properties of 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene?
2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene has a molecular weight of 588.51 g/mol, XLogP of 11.66, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-4,9-dioctyl-4,5,9,10-tetrahydropyrene is sourced from PubChem (CID 10886427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).