N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline

C39H27NS — CID 159044706

IUPACN,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline
SMILESCN(C)c1ccccc1-c1cccc2c1C1(c3ccccc3-2)c2ccccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C39H27NS/c1-40(2)34-20-9-5-13-25(34)28-17-11-16-27-24-12-3-7-18-31(24)39(37(27)28)32-19-8-4-15-30(32)36-33(39)23-22-29-26-14-6-10-21-35(26)41-38(29)36/h3-23H,1-2H3
InChIKeyWDAQIDJEKUWHCY-UHFFFAOYSA-N
MW541.72 g/mol
LogP10.13
Rot. Bonds2

About N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline

N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline (PubChem CID 159044706) has the molecular formula C39H27NS and a molecular weight of 541.72 g/mol. Its IUPAC name is N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline.

Molecular Properties

Compound NameN,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline
PubChem CID159044706
Molecular FormulaC39H27NS
Molecular Weight541.72 g/mol
Exact Mass541.19
IUPAC NameN,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline
SMILESCN(C)c1ccccc1-c1cccc2c1C1(c3ccccc3-2)c2ccccc2-c2c1ccc1c2sc2ccccc21
InChIInChI=1S/C39H27NS/c1-40(2)34-20-9-5-13-25(34)28-17-11-16-27-24-12-3-7-18-31(24)39(37(27)28)32-19-8-4-15-30(32)36-33(39)23-22-29-26-14-6-10-21-35(26)41-38(29)36/h3-23H,1-2H3
InChIKeyWDAQIDJEKUWHCY-UHFFFAOYSA-N
XLogP10.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.72
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

spiro[fluorene-9,12'-fluoreno[1,2-b][1]benzothiole]
CID 122627254
N-(2-naphthalen-1-ylphenyl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 172544718
N-(2-dibenzothiophen-4-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
CID 130308634
14-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]-10'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 130463204
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,N-bis(4-phenylphenyl)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'-amine
CID 130462449
4,4,5,5-tetramethyl-2-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'-yl-1,3,2-dioxaborolane
CID 147965610
N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 171444458
N-[4-(4-methylphenyl)phenyl]-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(2-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(3-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine;N-(4-methylphenyl)-N-phenylspiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-2-amine
CID 159179236
N-(9,9-dimethylfluoren-2-yl)-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophen-4-amine
CID 167176690
2-phenyl-4-(4-phenylphenyl)-6-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]-10'-yl-1,3,5-triazine
CID 153287666
N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-amine
CID 170138695

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline?
The IUPAC name of N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline (CID 159044706) is N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline.
What is the SMILES notation for N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline?
The canonical SMILES for N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline is CN(C)c1ccccc1-c1cccc2c1C1(c3ccccc3-2)c2ccccc2-c2c1ccc1c2sc2ccccc21.
What is the InChIKey of N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline?
The InChIKey is WDAQIDJEKUWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27NS/c1-40(2)34-20-9-5-13-25(34)28-17-11-16-27-24-12-3-7-18-31(24)39(37(27)28)32-19-8-4-15-30(32)36-33(39)23-22-29-26-14-6-10-21-35(26)41-38(29)36/h3-23H,1-2H3.
What are the key properties of N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline?
N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline has a molecular weight of 541.72 g/mol, XLogP of 10.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzothiole]-1-ylaniline is sourced from PubChem (CID 159044706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).