2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine

C76H57NO2S — CID 174287674

IUPAC2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3Oc3c(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4ccccc4-c4cccc5c4oc4ccccc45)cccc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C76H57NO2S/c1-73(2,3)46-37-40-50-51-41-38-47(74(4,5)6)44-63(51)76(62(50)43-46)58-27-11-16-34-68(58)79-72-61(76)30-20-32-66(72)77(65-31-14-8-22-53(65)55-24-19-25-56-54-23-9-15-33-67(54)78-71(55)56)48-39-42-52-49-21-7-10-26-57(49)75(64(52)45-48)59-28-12-17-35-69(59)80-70-36-18-13-29-60(70)75/h7-45H,1-6H3
InChIKeyJIEFUIZYWHIGJA-UHFFFAOYSA-N
MW1048.36 g/mol
LogP20.61
Rot. Bonds4

About 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine

2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine (PubChem CID 174287674) has the molecular formula C76H57NO2S and a molecular weight of 1048.36 g/mol. Its IUPAC name is 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine.

Molecular Properties

Compound Name2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine
PubChem CID174287674
Molecular FormulaC76H57NO2S
Molecular Weight1048.36 g/mol
Exact Mass1047.41
IUPAC Name2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3Oc3c(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4ccccc4-c4cccc5c4oc4ccccc45)cccc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C76H57NO2S/c1-73(2,3)46-37-40-50-51-41-38-47(74(4,5)6)44-63(51)76(62(50)43-46)58-27-11-16-34-68(58)79-72-61(76)30-20-32-66(72)77(65-31-14-8-22-53(65)55-24-19-25-56-54-23-9-15-33-67(54)78-71(55)56)48-39-42-52-49-21-7-10-26-57(49)75(64(52)45-48)59-28-12-17-35-69(59)80-70-36-18-13-29-60(70)75/h7-45H,1-6H3
InChIKeyJIEFUIZYWHIGJA-UHFFFAOYSA-N
XLogP20.61
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.36
LogP ≤ 520.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,7-ditert-butyl-N-dibenzofuran-4-yl-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-4'-amine
CID 174287675
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
CID 174290083
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174287074
2',7'-ditert-butyl-N-dibenzofuran-4-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174287136
2,7-ditert-butyl-N-(2-naphthalen-1-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 174282244
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174287009
N-(4-tert-butylphenyl)-N-(3'-dibenzofuran-4-yl-9,9'-spirobi[fluorene]-2'-yl)dibenzofuran-4-amine
CID 163536549
N-(2-dibenzofuran-4-ylphenyl)-N-triphenylen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 130309054
N-dibenzofuran-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-3-amine
CID 138476111
2,7-ditert-butyl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-4'-yl)-4-methyl-N-(2-naphthalen-1-ylphenyl)spiro[fluorene-9,9'-xanthene]-2'-amine
CID 174280707
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,1-b][1]benzofuran-6-amine
CID 171444535
2',7'-ditert-butyl-N,N-bis(4-dibenzofuran-4-ylphenyl)-9,9'-spirobi[fluorene]-4'-amine
CID 170535488

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine?
The IUPAC name of 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine (CID 174287674) is 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine.
What is the SMILES notation for 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine?
The canonical SMILES for 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3Oc3c(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4ccccc4-c4cccc5c4oc4ccccc45)cccc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine?
The InChIKey is JIEFUIZYWHIGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H57NO2S/c1-73(2,3)46-37-40-50-51-41-38-47(74(4,5)6)44-63(51)76(62(50)43-46)58-27-11-16-34-68(58)79-72-61(76)30-20-32-66(72)77(65-31-14-8-22-53(65)55-24-19-25-56-54-23-9-15-33-67(54)78-71(55)56)48-39-42-52-49-21-7-10-26-57(49)75(64(52)45-48)59-28-12-17-35-69(59)80-70-36-18-13-29-60(70)75/h7-45H,1-6H3.
What are the key properties of 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine?
2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine has a molecular weight of 1048.36 g/mol, XLogP of 20.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4'-amine is sourced from PubChem (CID 174287674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).