N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine

C52H35NS — CID 167176690

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C52H35NS/c1-51(2)40-21-8-3-15-33(40)36-30-29-32(31-45(36)51)53(47-27-13-20-38-37-18-7-12-28-48(37)54-50(38)47)46-26-14-25-44-49(46)39-19-6-11-24-43(39)52(44)41-22-9-4-16-34(41)35-17-5-10-23-42(35)52/h3-31H,1-2H3
InChIKeyVTDASWVMMPWSAR-UHFFFAOYSA-N
MW705.93 g/mol
LogP14.17
Rot. Bonds3

About N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine

N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine (PubChem CID 167176690) has the molecular formula C52H35NS and a molecular weight of 705.93 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
PubChem CID167176690
Molecular FormulaC52H35NS
Molecular Weight705.93 g/mol
Exact Mass705.25
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C52H35NS/c1-51(2)40-21-8-3-15-33(40)36-30-29-32(31-45(36)51)53(47-27-13-20-38-37-18-7-12-28-48(37)54-50(38)47)46-26-14-25-44-49(46)39-19-6-11-24-43(39)52(44)41-22-9-4-16-34(41)35-17-5-10-23-42(35)52/h3-31H,1-2H3
InChIKeyVTDASWVMMPWSAR-UHFFFAOYSA-N
XLogP14.17
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.93
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695
N-dibenzothiophen-4-yl-N-spiro[fluorene-9,9'-xanthene]-4-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138475881
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylphenyl)fluoren-2-amine
CID 121391711
4-N-dibenzothiophen-1-yl-2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-9,9'-spirobi[fluorene]-2',4-diamine
CID 167177170
2-N'-dibenzothiophen-4-yl-2-N',4-N-diphenyl-4-N-(3-phenylphenyl)-9,9'-spirobi[fluorene]-2',4-diamine
CID 140915366
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-3-amine
CID 167176515
N-dibenzothiophen-4-yl-N-(9,9-dimethylfluoren-2-yl)spiro[14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]-16-amine
CID 138581679
N-(9,9-dimethylfluoren-2-yl)-N-(7,7-dimethyl-9-naphthalen-2-ylbenzo[a]phenalen-1-yl)dibenzothiophen-4-amine
CID 167232236
N-(2-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 139568162
1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 155096793
N-(9,9-dimethylfluoren-2-yl)-N-spiro[fluoreno[4,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yldibenzofuran-4-amine
CID 130463180
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-N-(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-6-amine
CID 171444456

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine (CID 167176690) is N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine?
The InChIKey is VTDASWVMMPWSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35NS/c1-51(2)40-21-8-3-15-33(40)36-30-29-32(31-45(36)51)53(47-27-13-20-38-37-18-7-12-28-48(37)54-50(38)47)46-26-14-25-44-49(46)39-19-6-11-24-43(39)52(44)41-22-9-4-16-34(41)35-17-5-10-23-42(35)52/h3-31H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine has a molecular weight of 705.93 g/mol, XLogP of 14.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine is sourced from PubChem (CID 167176690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).