2,7-dibromo-1,6-diiodopyrene

C16H6Br2I2 — CID 142752006

IUPAC2,7-dibromo-1,6-diiodopyrene
SMILESBrc1cc2ccc3c(I)c(Br)cc4ccc(c1I)c2c43
InChIInChI=1S/C16H6Br2I2/c17-11-5-7-1-3-9-14-8(6-12(18)15(9)19)2-4-10(13(7)14)16(11)20/h1-6H
InChIKeyNUGHDJNTEGSVCA-UHFFFAOYSA-N
MW611.84 g/mol
LogP7.32
Rot. Bonds

About 2,7-dibromo-1,6-diiodopyrene

2,7-dibromo-1,6-diiodopyrene (PubChem CID 142752006) has the molecular formula C16H6Br2I2 and a molecular weight of 611.84 g/mol. Its IUPAC name is 2,7-dibromo-1,6-diiodopyrene.

Molecular Properties

Compound Name2,7-dibromo-1,6-diiodopyrene
PubChem CID142752006
Molecular FormulaC16H6Br2I2
Molecular Weight611.84 g/mol
Exact Mass609.69
IUPAC Name2,7-dibromo-1,6-diiodopyrene
SMILESBrc1cc2ccc3c(I)c(Br)cc4ccc(c1I)c2c43
InChIInChI=1S/C16H6Br2I2/c17-11-5-7-1-3-9-14-8(6-12(18)15(9)19)2-4-10(13(7)14)16(11)20/h1-6H
InChIKeyNUGHDJNTEGSVCA-UHFFFAOYSA-N
XLogP7.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.84
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,8-dibromopyrene
CID 158350573
4-bromopyrene
CID 3014036
1,8-dibromo-4-chloropyrene
CID 162349674
4-bromo-2,7-ditert-butylpyrene
CID 15111850
3,8-dibromopyren-1-amine
CID 142716796
1-bromo-2,8-dimethylpyrene
CID 175605672
3-bromo-2-iodo-1-(2-phenylphenyl)naphthalene
CID 71079311
1,2-dibromopyranthrene
CID 20551485
3-bromo-1-(3-bromo-2-hydroxy-6-iodonaphthalen-1-yl)-6-iodonaphthalen-2-ol
CID 101493673
tridecacyclo[24.20.2.02,25.04,45.07,44.09,42.010,39.012,37.015,36.017,34.018,31.020,29.023,28]octatetraconta-1(46),2(25),3,5,7,9,11,13,15,17,19,21,23,26,28,30,32,34,36,38,40,42,44,47-tetracosaene
CID 146014522
2-bromoheptacyclo[16.12.0.03,16.04,13.05,10.019,28.020,25]triaconta-1(18),2,4(13),5,7,9,11,14,16,19(28),20,22,24,26,29-pentadecaene
CID 134983597
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

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-1,6-diiodopyrene?
The IUPAC name of 2,7-dibromo-1,6-diiodopyrene (CID 142752006) is 2,7-dibromo-1,6-diiodopyrene.
What is the SMILES notation for 2,7-dibromo-1,6-diiodopyrene?
The canonical SMILES for 2,7-dibromo-1,6-diiodopyrene is Brc1cc2ccc3c(I)c(Br)cc4ccc(c1I)c2c43.
What is the InChIKey of 2,7-dibromo-1,6-diiodopyrene?
The InChIKey is NUGHDJNTEGSVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6Br2I2/c17-11-5-7-1-3-9-14-8(6-12(18)15(9)19)2-4-10(13(7)14)16(11)20/h1-6H.
What are the key properties of 2,7-dibromo-1,6-diiodopyrene?
2,7-dibromo-1,6-diiodopyrene has a molecular weight of 611.84 g/mol, XLogP of 7.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-1,6-diiodopyrene is sourced from PubChem (CID 142752006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).