N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine

C37H27NS — CID 166958485

IUPACN,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine
SMILESC1=CC2c3ccccc3C3(c4ccc(Nc5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)C2C=C1
InChIInChI=1S/C37H27NS/c1-3-11-25(12-4-1)26-19-21-33-35(23-26)39-36-24-28(38-27-13-5-2-6-14-27)20-22-34(36)37(33)31-17-9-7-15-29(31)30-16-8-10-18-32(30)37/h1-24,29,31,38H
InChIKeyUXLXFSNBBQOTRZ-UHFFFAOYSA-N
MW517.70 g/mol
LogP9.74
Rot. Bonds3

About N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine

N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine (PubChem CID 166958485) has the molecular formula C37H27NS and a molecular weight of 517.70 g/mol. Its IUPAC name is N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine
PubChem CID166958485
Molecular FormulaC37H27NS
Molecular Weight517.70 g/mol
Exact Mass517.19
IUPAC NameN,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine
SMILESC1=CC2c3ccccc3C3(c4ccc(Nc5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)C2C=C1
InChIInChI=1S/C37H27NS/c1-3-11-25(12-4-1)26-19-21-33-35(23-26)39-36-24-28(38-27-13-5-2-6-14-27)20-22-34(36)37(33)31-17-9-7-15-29(31)30-16-8-10-18-32(30)37/h1-24,29,31,38H
InChIKeyUXLXFSNBBQOTRZ-UHFFFAOYSA-N
XLogP9.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 59.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine?
The IUPAC name of N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine (CID 166958485) is N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine?
The canonical SMILES for N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine is C1=CC2c3ccccc3C3(c4ccc(Nc5ccccc5)cc4Sc4cc(-c5ccccc5)ccc43)C2C=C1.
What is the InChIKey of N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine?
The InChIKey is UXLXFSNBBQOTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NS/c1-3-11-25(12-4-1)26-19-21-33-35(23-26)39-36-24-28(38-27-13-5-2-6-14-27)20-22-34(36)37(33)31-17-9-7-15-29(31)30-16-8-10-18-32(30)37/h1-24,29,31,38H.
What are the key properties of N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine?
N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine has a molecular weight of 517.70 g/mol, XLogP of 9.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,6'-diphenylspiro[4a,9a-dihydrofluorene-9,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 166958485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).