N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine

C71H57NOS — CID 174278151

IUPACN-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3O2)c2ccccc2-c2c(CN(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)cccc21
InChIInChI=1S/C71H57NOS/c1-68(2,3)48-33-39-63-61(41-48)71(62-42-49(69(4,5)6)34-40-64(62)73-63)56-25-13-11-23-54(56)67-47(21-18-28-59(67)71)44-72(50-35-31-46(32-36-50)45-19-8-7-9-20-45)51-37-38-53-52-22-10-12-24-55(52)70(60(53)43-51)57-26-14-16-29-65(57)74-66-30-17-15-27-58(66)70/h7-43H,44H2,1-6H3
InChIKeyZQXIJJBNHXIYGC-UHFFFAOYSA-N
MW972.31 g/mol
LogP18.58
Rot. Bonds5

About N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine

N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine (PubChem CID 174278151) has the molecular formula C71H57NOS and a molecular weight of 972.31 g/mol. Its IUPAC name is N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine.

Molecular Properties

Compound NameN-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine
PubChem CID174278151
Molecular FormulaC71H57NOS
Molecular Weight972.31 g/mol
Exact Mass971.42
IUPAC NameN-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3O2)c2ccccc2-c2c(CN(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)cccc21
InChIInChI=1S/C71H57NOS/c1-68(2,3)48-33-39-63-61(41-48)71(62-42-49(69(4,5)6)34-40-64(62)73-63)56-25-13-11-23-54(56)67-47(21-18-28-59(67)71)44-72(50-35-31-46(32-36-50)45-19-8-7-9-20-45)51-37-38-53-52-22-10-12-24-55(52)70(60(53)43-51)57-26-14-16-29-65(57)74-66-30-17-15-27-58(66)70/h7-43H,44H2,1-6H3
InChIKeyZQXIJJBNHXIYGC-UHFFFAOYSA-N
XLogP18.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.31
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)methyl]-N-(9,9-diphenylfluoren-2-yl)-9,9'-spirobi[fluorene]-2-amine
CID 174284982
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-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174279588
2',7'-ditert-butyl-N-(9,9-diphenylfluoren-2-yl)-N-[2-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-4-amine
CID 174278515
N-(2',7'-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2-yl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2'-amine
CID 174285700
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477453
2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
CID 174283001
N-(4-phenylphenyl)-N-spiro[fluorene-9,9'-thioxanthene]-2'-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 164707025
N-(2,7-ditert-butylspiro[fluorene-9,9'-thioxanthene]-2'-yl)-N-(9,9-dimethylfluoren-2-yl)-9,9-diphenylxanthen-2-amine
CID 174285355
2',7'-ditert-butyl-N,N-bis(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174284062
N-(4-tert-butylphenyl)-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90153715
2,7-ditert-butyl-N-(2-phenylphenyl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 174281956

Frequently Asked Questions

What is the IUPAC name of N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The IUPAC name of N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine (CID 174278151) is N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine.
What is the SMILES notation for N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The canonical SMILES for N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3O2)c2ccccc2-c2c(CN(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5ccccc5Sc5ccccc53)c3ccccc3-4)cccc21.
What is the InChIKey of N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The InChIKey is ZQXIJJBNHXIYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H57NOS/c1-68(2,3)48-33-39-63-61(41-48)71(62-42-49(69(4,5)6)34-40-64(62)73-63)56-25-13-11-23-54(56)67-47(21-18-28-59(67)71)44-72(50-35-31-46(32-36-50)45-19-8-7-9-20-45)51-37-38-53-52-22-10-12-24-55(52)70(60(53)43-51)57-26-14-16-29-65(57)74-66-30-17-15-27-58(66)70/h7-43H,44H2,1-6H3.
What are the key properties of N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine has a molecular weight of 972.31 g/mol, XLogP of 18.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2',7'-ditert-butylspiro[fluorene-9,9'-xanthene]-4-yl)methyl]-N-(4-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]-2-amine is sourced from PubChem (CID 174278151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).