4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene

C26H28Br2O2 — CID 102599089

IUPAC4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene
SMILESCOc1c(OC)c2cc(C(C)(C)C)cc3c(Br)c(Br)c4cc(C(C)(C)C)cc1c4c32
InChIInChI=1S/C26H28Br2O2/c1-25(2,3)13-9-15-19-17(11-13)23(29-7)24(30-8)18-12-14(26(4,5)6)10-16(20(18)19)22(28)21(15)27/h9-12H,1-8H3
InChIKeyOKSBKAWHTNDZBM-UHFFFAOYSA-N
MW532.32 g/mol
LogP8.72
Rot. Bonds2

About 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene

4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene (PubChem CID 102599089) has the molecular formula C26H28Br2O2 and a molecular weight of 532.32 g/mol. Its IUPAC name is 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene.

Molecular Properties

Compound Name4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene
PubChem CID102599089
Molecular FormulaC26H28Br2O2
Molecular Weight532.32 g/mol
Exact Mass530.05
IUPAC Name4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene
SMILESCOc1c(OC)c2cc(C(C)(C)C)cc3c(Br)c(Br)c4cc(C(C)(C)C)cc1c4c32
InChIInChI=1S/C26H28Br2O2/c1-25(2,3)13-9-15-19-17(11-13)23(29-7)24(30-8)18-12-14(26(4,5)6)10-16(20(18)19)22(28)21(15)27/h9-12H,1-8H3
InChIKeyOKSBKAWHTNDZBM-UHFFFAOYSA-N
XLogP8.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.32
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene?
The IUPAC name of 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene (CID 102599089) is 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene.
What is the SMILES notation for 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene?
The canonical SMILES for 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene is COc1c(OC)c2cc(C(C)(C)C)cc3c(Br)c(Br)c4cc(C(C)(C)C)cc1c4c32.
What is the InChIKey of 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene?
The InChIKey is OKSBKAWHTNDZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br2O2/c1-25(2,3)13-9-15-19-17(11-13)23(29-7)24(30-8)18-12-14(26(4,5)6)10-16(20(18)19)22(28)21(15)27/h9-12H,1-8H3.
What are the key properties of 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene?
4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene has a molecular weight of 532.32 g/mol, XLogP of 8.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene is sourced from PubChem (CID 102599089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).