bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone

C101H54Br4O — CID 141191216

IUPACbis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone
SMILESO=C(c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C101H54Br4O/c102-57-35-41-71-72-42-36-58(103)52-90(72)98(89(71)51-57)79-25-9-1-21-65(79)69-39-33-55(49-87(69)98)93-77(47-45-75-67-23-7-15-31-85(67)100(95(75)93)81-27-11-3-17-61(81)62-18-4-12-28-82(62)100)97(106)78-48-46-76-68-24-8-16-32-86(68)101(83-29-13-5-19-63(83)64-20-6-14-30-84(64)101)96(76)94(78)56-34-40-70-66-22-2-10-26-80(66)99(88(70)50-56)91-53-59(104)37-43-73(91)74-44-38-60(105)54-92(74)99/h1-54H
InChIKeyINDBNQSJNVFIMK-UHFFFAOYSA-N
MW1603.16 g/mol
LogP26.68
Rot. Bonds4

About bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone

bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone (PubChem CID 141191216) has the molecular formula C101H54Br4O and a molecular weight of 1603.16 g/mol. Its IUPAC name is bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone.

Molecular Properties

Compound Namebis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone
PubChem CID141191216
Molecular FormulaC101H54Br4O
Molecular Weight1603.16 g/mol
Exact Mass1598.09
IUPAC Namebis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone
SMILESO=C(c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C101H54Br4O/c102-57-35-41-71-72-42-36-58(103)52-90(72)98(89(71)51-57)79-25-9-1-21-65(79)69-39-33-55(49-87(69)98)93-77(47-45-75-67-23-7-15-31-85(67)100(95(75)93)81-27-11-3-17-61(81)62-18-4-12-28-82(62)100)97(106)78-48-46-76-68-24-8-16-32-86(68)101(83-29-13-5-19-63(83)64-20-6-14-30-84(64)101)96(76)94(78)56-34-40-70-66-22-2-10-26-80(66)99(88(70)50-56)91-53-59(104)37-43-73(91)74-44-38-60(105)54-92(74)99/h1-54H
InChIKeyINDBNQSJNVFIMK-UHFFFAOYSA-N
XLogP26.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001603.16
LogP ≤ 526.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone?
The IUPAC name of bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone (CID 141191216) is bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone.
What is the SMILES notation for bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone?
The canonical SMILES for bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone is O=C(c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2)c1ccc2c(c1-c1ccc3c(c1)C1(c4ccccc4-3)c3cc(Br)ccc3-c3ccc(Br)cc31)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone?
The InChIKey is INDBNQSJNVFIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H54Br4O/c102-57-35-41-71-72-42-36-58(103)52-90(72)98(89(71)51-57)79-25-9-1-21-65(79)69-39-33-55(49-87(69)98)93-77(47-45-75-67-23-7-15-31-85(67)100(95(75)93)81-27-11-3-17-61(81)62-18-4-12-28-82(62)100)97(106)78-48-46-76-68-24-8-16-32-86(68)101(83-29-13-5-19-63(83)64-20-6-14-30-84(64)101)96(76)94(78)56-34-40-70-66-22-2-10-26-80(66)99(88(70)50-56)91-53-59(104)37-43-73(91)74-44-38-60(105)54-92(74)99/h1-54H.
What are the key properties of bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone?
bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone has a molecular weight of 1603.16 g/mol, XLogP of 26.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(2',7'-dibromo-9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-yl]methanone is sourced from PubChem (CID 141191216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).