2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one

C21H18Br2O — CID 66551755

IUPAC2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
SMILESO=C1C2(CCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2O/c22-15-5-1-13(2-6-15)17-11-20(17)9-10-21(19(20)24)12-18(21)14-3-7-16(23)8-4-14/h1-8,17-18H,9-12H2
InChIKeyDHQQEWYNOMWWFT-UHFFFAOYSA-N
MW446.18 g/mol
LogP6.22
Rot. Bonds2

About 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one

2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one (PubChem CID 66551755) has the molecular formula C21H18Br2O and a molecular weight of 446.18 g/mol. Its IUPAC name is 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one.

Molecular Properties

Compound Name2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
PubChem CID66551755
Molecular FormulaC21H18Br2O
Molecular Weight446.18 g/mol
Exact Mass443.97
IUPAC Name2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one
SMILESO=C1C2(CCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
InChIInChI=1S/C21H18Br2O/c22-15-5-1-13(2-6-15)17-11-20(17)9-10-21(19(20)24)12-18(21)14-3-7-16(23)8-4-14/h1-8,17-18H,9-12H2
InChIKeyDHQQEWYNOMWWFT-UHFFFAOYSA-N
XLogP6.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.18
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one?
The IUPAC name of 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one (CID 66551755) is 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one.
What is the SMILES notation for 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one?
The canonical SMILES for 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one is O=C1C2(CCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1.
What is the InChIKey of 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one?
The InChIKey is DHQQEWYNOMWWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Br2O/c22-15-5-1-13(2-6-15)17-11-20(17)9-10-21(19(20)24)12-18(21)14-3-7-16(23)8-4-14/h1-8,17-18H,9-12H2.
What are the key properties of 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one?
2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one has a molecular weight of 446.18 g/mol, XLogP of 6.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-bromophenyl)dispiro[2.1.25.23]nonan-4-one is sourced from PubChem (CID 66551755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).