2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine

C76H59NS — CID 174283001

IUPAC2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C76H59NS/c1-73(2,3)51-36-42-71-68(44-51)76(69-45-52(74(4,5)6)37-43-72(69)78-71)65-30-18-13-26-59(65)61-41-39-54(47-67(61)76)77(70-31-19-14-22-55(70)50-34-32-49(33-35-50)48-20-8-7-9-21-48)53-38-40-60-58-25-12-17-29-64(58)75(66(60)46-53)62-27-15-10-23-56(62)57-24-11-16-28-63(57)75/h7-47H,1-6H3
InChIKeyLWDYDQFNEAFNTJ-UHFFFAOYSA-N
MW1018.38 g/mol
LogP20.26
Rot. Bonds5

About 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine

2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine (PubChem CID 174283001) has the molecular formula C76H59NS and a molecular weight of 1018.38 g/mol. Its IUPAC name is 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine.

Molecular Properties

Compound Name2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
PubChem CID174283001
Molecular FormulaC76H59NS
Molecular Weight1018.38 g/mol
Exact Mass1017.44
IUPAC Name2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21
InChIInChI=1S/C76H59NS/c1-73(2,3)51-36-42-71-68(44-51)76(69-45-52(74(4,5)6)37-43-72(69)78-71)65-30-18-13-26-59(65)61-41-39-54(47-67(61)76)77(70-31-19-14-22-55(70)50-34-32-49(33-35-50)48-20-8-7-9-21-48)53-38-40-60-58-25-12-17-29-64(58)75(66(60)46-53)62-27-15-10-23-56(62)57-24-11-16-28-63(57)75/h7-47H,1-6H3
InChIKeyLWDYDQFNEAFNTJ-UHFFFAOYSA-N
XLogP20.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.38
LogP ≤ 520.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 162363447
N-(4-tert-butylphenyl)-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 164529165
N-[2-(4-phenylphenyl)phenyl]-N-spiro[fluorene-9,9'-thioxanthene]-3-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138476002
2,7-ditert-butyl-N-(2-phenylphenyl)-N-spiro[fluorene-9,9'-xanthene]-2-ylspiro[fluorene-9,9'-xanthene]-2'-amine
CID 174281956
2',7'-ditert-butyl-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 174159235
2',7'-ditert-butyl-N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-N-(2-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 170141214
2,7-ditert-butyl-N-(9,9-diphenylxanthen-2-yl)-N-[2-(4-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-amine
CID 174282393
2',7'-ditert-butyl-7-(3-naphthalen-2-ylphenyl)-N-(2-phenylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 166566242
2,7-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-1-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174283536
2',7'-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 153307449
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
CID 174290586
2',7'-ditert-butyl-N-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 170113057

Frequently Asked Questions

What is the IUPAC name of 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The IUPAC name of 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) is 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine.
What is the SMILES notation for 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The canonical SMILES for 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3S2)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccccc3-c3ccc(-c4ccccc4)cc3)cc21.
What is the InChIKey of 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
The InChIKey is LWDYDQFNEAFNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H59NS/c1-73(2,3)51-36-42-71-68(44-51)76(69-45-52(74(4,5)6)37-43-72(69)78-71)65-30-18-13-26-59(65)61-41-39-54(47-67(61)76)77(70-31-19-14-22-55(70)50-34-32-49(33-35-50)48-20-8-7-9-21-48)53-38-40-60-58-25-12-17-29-64(58)75(66(60)46-53)62-27-15-10-23-56(62)57-24-11-16-28-63(57)75/h7-47H,1-6H3.
What are the key properties of 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine?
2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine has a molecular weight of 1018.38 g/mol, XLogP of 20.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2',7'-ditert-butyl-N-[2-(4-phenylphenyl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine is sourced from PubChem (CID 174283001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).