N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine

C54H39NS — CID 170216408

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)c3)c21
InChIInChI=1S/C54H39NS/c1-53(2)45-23-8-4-18-40(45)42-21-12-20-38(52(42)53)35-15-11-16-36(32-35)55(48-25-13-27-50-51(48)43-19-6-10-26-49(43)56-50)37-28-29-41-39-17-5-9-24-46(39)54(47(41)33-37)31-30-34-14-3-7-22-44(34)54/h3-29,32-33H,30-31H2,1-2H3
InChIKeyLMMIIAJIJSUHSS-UHFFFAOYSA-N
MW733.98 g/mol
LogP14.76
Rot. Bonds4

About N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine (PubChem CID 170216408) has the molecular formula C54H39NS and a molecular weight of 733.98 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine
PubChem CID170216408
Molecular FormulaC54H39NS
Molecular Weight733.98 g/mol
Exact Mass733.28
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)c3)c21
InChIInChI=1S/C54H39NS/c1-53(2)45-23-8-4-18-40(45)42-21-12-20-38(52(42)53)35-15-11-16-36(32-35)55(48-25-13-27-50-51(48)43-19-6-10-26-49(43)56-50)37-28-29-41-39-17-5-9-24-46(39)54(47(41)33-37)31-30-34-14-3-7-22-44(34)54/h3-29,32-33H,30-31H2,1-2H3
InChIKeyLMMIIAJIJSUHSS-UHFFFAOYSA-N
XLogP14.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.98
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-dibenzofuran-1-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170216421
N-(9,9-dimethylfluoren-2-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217336
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170215780
N-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-1-amine
CID 139568348
N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-yldibenzothiophen-1-amine
CID 170217891
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217273
N-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)-N-(3-phenylphenyl)dibenzothiophen-1-amine
CID 167177582
N-(9,9-dimethylfluoren-2-yl)-N-[3-[2-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-1-yl)phenyl]phenyl]dibenzothiophen-1-amine
CID 169030004
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[1,2-dihydroindene-3,9'-fluorene]-2'-amine
CID 170217849
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170216259
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 168788697
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine (CID 170216408) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CCc6ccccc64)c4ccccc4-5)c4cccc5sc6ccccc6c45)c3)c21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine?
The InChIKey is LMMIIAJIJSUHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39NS/c1-53(2)45-23-8-4-18-40(45)42-21-12-20-38(52(42)53)35-15-11-16-36(32-35)55(48-25-13-27-50-51(48)43-19-6-10-26-49(43)56-50)37-28-29-41-39-17-5-9-24-46(39)54(47(41)33-37)31-30-34-14-3-7-22-44(34)54/h3-29,32-33H,30-31H2,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine?
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine has a molecular weight of 733.98 g/mol, XLogP of 14.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[1,2-dihydroindene-3,9'-fluorene]-2'-yldibenzothiophen-1-amine is sourced from PubChem (CID 170216408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).