dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate

C41H28BrNO4 — CID 176528100

IUPACdimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)c1N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,1-2H3
InChIKeyIEXAYDBQJKYWPJ-UHFFFAOYSA-N
MW678.58 g/mol
LogP9.84
Rot. Bonds5

About dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate

dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate (PubChem CID 176528100) has the molecular formula C41H28BrNO4 and a molecular weight of 678.58 g/mol. Its IUPAC name is dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate
PubChem CID176528100
Molecular FormulaC41H28BrNO4
Molecular Weight678.58 g/mol
Exact Mass677.12
IUPAC Namedimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Br)cc(C(=O)OC)c1N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2
InChIInChI=1S/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,1-2H3
InChIKeyIEXAYDBQJKYWPJ-UHFFFAOYSA-N
XLogP9.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-1-N,3-N-bis(9,9-diphenylfluoren-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 88867924
methyl 3-acetyl-2-(N-(4-bromophenyl)anilino)benzoate
CID 71127556
dimethyl 9,9'-spirobi[fluorene]-2,2'-dicarboxylate
CID 634796
7-N,9,9-trimethyl-2-N,2-N-diphenyl-7-N-(9,9'-spirobi[fluorene]-2-yl)fluorene-2,7-diamine
CID 58903523
4-N-[2',7'-di(propan-2-yloxy)-9,9'-spirobi[fluorene]-2-yl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 129091638
N-phenyl-N-(4-phenylphenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-amine
CID 155079035
N-(4-phenylphenyl)-N-(9,9'-spirobi[fluorene]-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 118641092
2-N',2-N',7-N',7-N'-tetraphenyl-2-[1-(9,9'-spirobi[fluorene]-2-yl)ethenyl]-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58240106
2-bromo-9,9'-spirobi[fluorene];1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 162199805
N,N-diphenylspiro[benzo[b]fluorene-11,9'-fluorene]-2-amine
CID 134193979
N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)spiro[benzo[b]fluorene-11,9'-fluorene]-2'-amine
CID 134215993
N-(3,4-diphenylphenyl)-N-phenyl-9,9'-spirobi[fluorene]-2-amine
CID 155114306

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate (CID 176528100) is dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate is COC(=O)c1cc(Br)cc(C(=O)OC)c1N(c1ccccc1)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1-2.
What is the InChIKey of dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate?
The InChIKey is IEXAYDBQJKYWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,1-2H3.
What are the key properties of dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate?
dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate has a molecular weight of 678.58 g/mol, XLogP of 9.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-bromo-2-[N-(9,9'-spirobi[fluorene]-2-yl)anilino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 176528100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).