8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene

C26H14Br3NO — CID 157479875

IUPAC8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
SMILESBrc1ccc2c(c1)-c1cc(Br)ccc1C2.N#Cc1ccc2oc3ccc(Br)cc3c2c1
InChIInChI=1S/C13H8Br2.C13H6BrNO/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-4,6-7H,5H2;1-6H
InChIKeyBWAQOAWCMCGOIL-UHFFFAOYSA-N
MW596.12 g/mol
LogP9.00
Rot. Bonds

About 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene

8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene (PubChem CID 157479875) has the molecular formula C26H14Br3NO and a molecular weight of 596.12 g/mol. Its IUPAC name is 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene.

Molecular Properties

Compound Name8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
PubChem CID157479875
Molecular FormulaC26H14Br3NO
Molecular Weight596.12 g/mol
Exact Mass592.86
IUPAC Name8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene
SMILESBrc1ccc2c(c1)-c1cc(Br)ccc1C2.N#Cc1ccc2oc3ccc(Br)cc3c2c1
InChIInChI=1S/C13H8Br2.C13H6BrNO/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-4,6-7H,5H2;1-6H
InChIKeyBWAQOAWCMCGOIL-UHFFFAOYSA-N
XLogP9.00
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene?
The IUPAC name of 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene (CID 157479875) is 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene.
What is the SMILES notation for 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene?
The canonical SMILES for 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene is Brc1ccc2c(c1)-c1cc(Br)ccc1C2.N#Cc1ccc2oc3ccc(Br)cc3c2c1.
What is the InChIKey of 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene?
The InChIKey is BWAQOAWCMCGOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2.C13H6BrNO/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)12(8)6-10;14-9-2-4-13-11(6-9)10-5-8(7-15)1-3-12(10)16-13/h1-4,6-7H,5H2;1-6H.
What are the key properties of 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene?
8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene has a molecular weight of 596.12 g/mol, XLogP of 9.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromodibenzofuran-2-carbonitrile;3,6-dibromo-9H-fluorene is sourced from PubChem (CID 157479875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).