2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine

C70H53NS3 — CID 174290586

IUPAC2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3Sc3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C70H53NS3/c1-67(2,3)42-30-34-47-48-35-31-43(68(4,5)6)39-56(48)70(55(47)38-42)54-23-12-16-28-63(54)74-64-37-33-45(41-58(64)70)71(59-24-17-29-65-66(59)50-19-8-13-25-60(50)72-65)44-32-36-49-46-18-7-9-20-51(46)69(57(49)40-44)52-21-10-14-26-61(52)73-62-27-15-11-22-53(62)69/h7-41H,1-6H3
InChIKeyQSXCVOYBKYVGSW-UHFFFAOYSA-N
MW1004.40 g/mol
LogP19.77
Rot. Bonds3

About 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine

2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine (PubChem CID 174290586) has the molecular formula C70H53NS3 and a molecular weight of 1004.40 g/mol. Its IUPAC name is 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine.

Molecular Properties

Compound Name2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
PubChem CID174290586
Molecular FormulaC70H53NS3
Molecular Weight1004.40 g/mol
Exact Mass1003.33
IUPAC Name2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3ccccc3Sc3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C70H53NS3/c1-67(2,3)42-30-34-47-48-35-31-43(68(4,5)6)39-56(48)70(55(47)38-42)54-23-12-16-28-63(54)74-64-37-33-45(41-58(64)70)71(59-24-17-29-65-66(59)50-19-8-13-25-60(50)72-65)44-32-36-49-46-18-7-9-20-51(46)69(57(49)40-44)52-21-10-14-26-61(52)73-62-27-15-11-22-53(62)69/h7-41H,1-6H3
InChIKeyQSXCVOYBKYVGSW-UHFFFAOYSA-N
XLogP19.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001004.40
LogP ≤ 519.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2',7'-ditert-butyl-N-dibenzothiophen-1-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 174286114
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-dibenzothiophen-1-yl-N-(2,7-ditert-butylspiro[fluorene-9,9'-xanthene]-2'-yl)spiro[fluorene-9,9'-xanthene]-4-amine
CID 174286860
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-phenyldibenzothiophen-1-amine
CID 156664835
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-(9,9'-spirobi[fluorene]-1-yl)-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-1-amine
CID 135271149
N-dibenzothiophen-3-yl-N-phenylspiro[fluoreno[2,3-b][1]benzothiole-7,9'-thioxanthene]-1-amine
CID 162771361
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-(4-dibenzothiophen-4-ylphenyl)-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2-amine
CID 170113057
N-(9,9'-spirobi[fluorene]-2-yl)-N-spiro[fluorene-9,9'-thioxanthene]-4-ylspiro[fluorene-9,9'-thioxanthene]-2-amine
CID 138477289
N-(4-heptacyclo[11.10.1.11,8.02,7.017,24.018,23.012,25]pentacosa-2(7),3,5,8,10,12(25),13,15,17(24),18,20,22-dodecaenyl)-N-naphthalen-1-yldibenzothiophen-1-amine
CID 156664763
2',7'-ditert-butyl-N-(2-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-amine
CID 174290083

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine?
The IUPAC name of 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine (CID 174290586) is 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine.
What is the SMILES notation for 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine?
The canonical SMILES for 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine is CC(C)(C)c1ccc2c(c1)C1(c3ccccc3Sc3ccc(N(c4ccc5c(c4)C4(c6ccccc6Sc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)cc31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine?
The InChIKey is QSXCVOYBKYVGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53NS3/c1-67(2,3)42-30-34-47-48-35-31-43(68(4,5)6)39-56(48)70(55(47)38-42)54-23-12-16-28-63(54)74-64-37-33-45(41-58(64)70)71(59-24-17-29-65-66(59)50-19-8-13-25-60(50)72-65)44-32-36-49-46-18-7-9-20-51(46)69(57(49)40-44)52-21-10-14-26-61(52)73-62-27-15-11-22-53(62)69/h7-41H,1-6H3.
What are the key properties of 2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine?
2,7-ditert-butyl-N-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine has a molecular weight of 1004.40 g/mol, XLogP of 19.77, 3 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-dibenzothiophen-1-yl-N-spiro[fluorene-9,9'-thioxanthene]-2-ylspiro[fluorene-9,9'-thioxanthene]-2'-amine is sourced from PubChem (CID 174290586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).