1,3,6,8-tetrabromo-2,7-dimethoxypyrene

C18H10Br4O2 — CID 170567167

IUPAC1,3,6,8-tetrabromo-2,7-dimethoxypyrene
SMILESCOc1c(Br)c2ccc3c(Br)c(OC)c(Br)c4ccc(c1Br)c2c34
InChIInChI=1S/C18H10Br4O2/c1-23-17-13(19)7-3-5-9-12-10(16(22)18(24-2)15(9)21)6-4-8(11(7)12)14(17)20/h3-6H,1-2H3
InChIKeyHUSYZJVYKWHWIQ-UHFFFAOYSA-N
MW577.89 g/mol
LogP7.65
Rot. Bonds2

About 1,3,6,8-tetrabromo-2,7-dimethoxypyrene

1,3,6,8-tetrabromo-2,7-dimethoxypyrene (PubChem CID 170567167) has the molecular formula C18H10Br4O2 and a molecular weight of 577.89 g/mol. Its IUPAC name is 1,3,6,8-tetrabromo-2,7-dimethoxypyrene.

Molecular Properties

Compound Name1,3,6,8-tetrabromo-2,7-dimethoxypyrene
PubChem CID170567167
Molecular FormulaC18H10Br4O2
Molecular Weight577.89 g/mol
Exact Mass573.74
IUPAC Name1,3,6,8-tetrabromo-2,7-dimethoxypyrene
SMILESCOc1c(Br)c2ccc3c(Br)c(OC)c(Br)c4ccc(c1Br)c2c34
InChIInChI=1S/C18H10Br4O2/c1-23-17-13(19)7-3-5-9-12-10(16(22)18(24-2)15(9)21)6-4-8(11(7)12)14(17)20/h3-6H,1-2H3
InChIKeyHUSYZJVYKWHWIQ-UHFFFAOYSA-N
XLogP7.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.89
LogP ≤ 57.65
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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Related Compounds

1,2,3,4,5,6,7,8-octabromopyrene
CID 167515586
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
2-bromo-1,4,5,8-tetramethoxy-3-methylnaphthalene
CID 15362253
4,7-dibromo-5,6-dimethoxy-1H-indole
CID 102576192
4,5-dibromo-2,7-ditert-butyl-9,10-dimethoxypyrene
CID 102599089
1,3-dibromo-2,4-dimethoxybenzene
CID 11645053
1,2-dibromo-3-methoxy-4-methylbenzene
CID 54359469
4,6,10,12,16,18,22,24-octabromo-5,11,17,23,25,26,27,28-octamethoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 15866168
9-bromo-10-(10-methoxyanthracen-9-yl)anthracene
CID 141476648
1-bromo-2-methoxy-3-methylnaphthalene
CID 23018719
3-bromo-1-iodo-2-methoxy-4-methylbenzene
CID 171033325

Frequently Asked Questions

What is the IUPAC name of 1,3,6,8-tetrabromo-2,7-dimethoxypyrene?
The IUPAC name of 1,3,6,8-tetrabromo-2,7-dimethoxypyrene (CID 170567167) is 1,3,6,8-tetrabromo-2,7-dimethoxypyrene.
What is the SMILES notation for 1,3,6,8-tetrabromo-2,7-dimethoxypyrene?
The canonical SMILES for 1,3,6,8-tetrabromo-2,7-dimethoxypyrene is COc1c(Br)c2ccc3c(Br)c(OC)c(Br)c4ccc(c1Br)c2c34.
What is the InChIKey of 1,3,6,8-tetrabromo-2,7-dimethoxypyrene?
The InChIKey is HUSYZJVYKWHWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10Br4O2/c1-23-17-13(19)7-3-5-9-12-10(16(22)18(24-2)15(9)21)6-4-8(11(7)12)14(17)20/h3-6H,1-2H3.
What are the key properties of 1,3,6,8-tetrabromo-2,7-dimethoxypyrene?
1,3,6,8-tetrabromo-2,7-dimethoxypyrene has a molecular weight of 577.89 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6,8-tetrabromo-2,7-dimethoxypyrene is sourced from PubChem (CID 170567167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).