N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine

C37H23NS — CID 170112448

IUPACN-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine
SMILESc1c(Nc2cccc3c2C2=C(C=CCC2)C32c3ccccc3-c3ccccc32)cc2sc3ccccc3c2c#1
InChIInChI=1S/C37H23NS/c1-5-14-29-24(10-1)25-11-2-6-15-30(25)37(29)31-16-7-3-13-28(31)36-32(37)17-9-18-33(36)38-23-20-21-27-26-12-4-8-19-34(26)39-35(27)22-23/h1-2,4-12,14-19,22,38H,3,13H2
InChIKeyIQJFMASGPJIUNZ-UHFFFAOYSA-N
MW513.67 g/mol
LogP9.83
Rot. Bonds2

About N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine

N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine (PubChem CID 170112448) has the molecular formula C37H23NS and a molecular weight of 513.67 g/mol. Its IUPAC name is N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine.

Molecular Properties

Compound NameN-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine
PubChem CID170112448
Molecular FormulaC37H23NS
Molecular Weight513.67 g/mol
Exact Mass513.16
IUPAC NameN-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine
SMILESc1c(Nc2cccc3c2C2=C(C=CCC2)C32c3ccccc3-c3ccccc32)cc2sc3ccccc3c2c#1
InChIInChI=1S/C37H23NS/c1-5-14-29-24(10-1)25-11-2-6-15-30(25)37(29)31-16-7-3-13-28(31)36-32(37)17-9-18-33(36)38-23-20-21-27-26-12-4-8-19-34(26)39-35(27)22-23/h1-2,4-12,14-19,22,38H,3,13H2
InChIKeyIQJFMASGPJIUNZ-UHFFFAOYSA-N
XLogP9.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine?
The IUPAC name of N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine (CID 170112448) is N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine.
What is the SMILES notation for N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine?
The canonical SMILES for N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine is c1c(Nc2cccc3c2C2=C(C=CCC2)C32c3ccccc3-c3ccccc32)cc2sc3ccccc3c2c#1.
What is the InChIKey of N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine?
The InChIKey is IQJFMASGPJIUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NS/c1-5-14-29-24(10-1)25-11-2-6-15-30(25)37(29)31-16-7-3-13-28(31)36-32(37)17-9-18-33(36)38-23-20-21-27-26-12-4-8-19-34(26)39-35(27)22-23/h1-2,4-12,14-19,22,38H,3,13H2.
What are the key properties of N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine?
N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine has a molecular weight of 513.67 g/mol, XLogP of 9.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[5,6-dihydrofluorene-9,9'-fluorene]-4-yl-1,2-didehydrodibenzothiophen-3-amine is sourced from PubChem (CID 170112448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).