2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine

C59H53N3 — CID 156556722

IUPAC2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESCc1ncc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)cc2)cn1
InChIInChI=1S/C59H53N3/c1-36-60-34-38(35-61-36)37-18-22-41(23-19-37)62(42-24-28-46-44-14-10-12-16-50(44)58(8,9)52(46)32-42)43-25-29-49-45-15-11-13-17-51(45)59(55(49)33-43)53-30-39(56(2,3)4)20-26-47(53)48-27-21-40(31-54(48)59)57(5,6)7/h10-35H,1-9H3
InChIKeyWJWCJAPWGLUEED-UHFFFAOYSA-N
MW804.09 g/mol
LogP15.17
Rot. Bonds4

About 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine

2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine (PubChem CID 156556722) has the molecular formula C59H53N3 and a molecular weight of 804.09 g/mol. Its IUPAC name is 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine.

Molecular Properties

Compound Name2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
PubChem CID156556722
Molecular FormulaC59H53N3
Molecular Weight804.09 g/mol
Exact Mass803.42
IUPAC Name2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
SMILESCc1ncc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)cc2)cn1
InChIInChI=1S/C59H53N3/c1-36-60-34-38(35-61-36)37-18-22-41(23-19-37)62(42-24-28-46-44-14-10-12-16-50(44)58(8,9)52(46)32-42)43-25-29-49-45-15-11-13-17-51(45)59(55(49)33-43)53-30-39(56(2,3)4)20-26-47(53)48-27-21-40(31-54(48)59)57(5,6)7/h10-35H,1-9H3
InChIKeyWJWCJAPWGLUEED-UHFFFAOYSA-N
XLogP15.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.09
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylphenyl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 177124718
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174279588
N-[4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-1-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 142508836
2-tert-butyl-N-[4-[4-(1-deuteriocyclopentyl)phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-2'-amine
CID 161062605
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 153307449
N,N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 118298633
2-N'-(9,9-dimethylfluoren-2-yl)-2-N',7-N',7-N'-tris(4-phenylphenyl)-9,9'-spirobi[fluorene]-2',7'-diamine
CID 58084629
2',7'-ditert-butyl-N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284182
3,6-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-amine
CID 170215490
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 146247632
2-N'-[4-[4-(N-[2,7-ditert-butyl-7'-(N-phenylanilino)-9,9'-spirobi[fluorene]-2'-yl]anilino)phenyl]phenyl]-2-N,2-N,2-N',7-N,7-N,7-N',7-N'-heptakis-phenyl-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 130271595
N-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[9,9-bis(4-methylphenyl)fluoren-2-yl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-[9,9-bis(4-methylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-[9,9-bis(4-phenylphenyl)fluoren-2-yl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 158846091

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The IUPAC name of 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine (CID 156556722) is 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine.
What is the SMILES notation for 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The canonical SMILES for 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine is Cc1ncc(-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)cc2)cn1.
What is the InChIKey of 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
The InChIKey is WJWCJAPWGLUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53N3/c1-36-60-34-38(35-61-36)37-18-22-41(23-19-37)62(42-24-28-46-44-14-10-12-16-50(44)58(8,9)52(46)32-42)43-25-29-49-45-15-11-13-17-51(45)59(55(49)33-43)53-30-39(56(2,3)4)20-26-47(53)48-27-21-40(31-54(48)59)57(5,6)7/h10-35H,1-9H3.
What are the key properties of 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine?
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine has a molecular weight of 804.09 g/mol, XLogP of 15.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-[4-(2-methylpyrimidin-5-yl)phenyl]-9,9'-spirobi[fluorene]-2-amine is sourced from PubChem (CID 156556722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).