N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine

C32H23NS — CID 155484520

IUPACN-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine
SMILESC1=CCC2=C(C=C1)c1ccccc1C21c2ccccc2Sc2c(Nc3ccccc3)cccc21
InChIInChI=1S/C32H23NS/c1-3-12-22(13-4-1)33-29-20-11-19-28-31(29)34-30-21-10-9-18-27(30)32(28)25-16-6-2-5-14-23(25)24-15-7-8-17-26(24)32/h1-15,17-21,33H,16H2
InChIKeyKOQKXAKXBLULNF-UHFFFAOYSA-N
MW453.61 g/mol
LogP8.51
Rot. Bonds2

About N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine

N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine (PubChem CID 155484520) has the molecular formula C32H23NS and a molecular weight of 453.61 g/mol. Its IUPAC name is N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine.

Molecular Properties

Compound NameN-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine
PubChem CID155484520
Molecular FormulaC32H23NS
Molecular Weight453.61 g/mol
Exact Mass453.16
IUPAC NameN-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine
SMILESC1=CCC2=C(C=C1)c1ccccc1C21c2ccccc2Sc2c(Nc3ccccc3)cccc21
InChIInChI=1S/C32H23NS/c1-3-12-22(13-4-1)33-29-20-11-19-28-31(29)34-30-21-10-9-18-27(30)32(28)25-16-6-2-5-14-23(25)24-15-7-8-17-26(24)32/h1-15,17-21,33H,16H2
InChIKeyKOQKXAKXBLULNF-UHFFFAOYSA-N
XLogP8.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 58.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine?
The IUPAC name of N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine (CID 155484520) is N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine.
What is the SMILES notation for N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine?
The canonical SMILES for N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine is C1=CCC2=C(C=C1)c1ccccc1C21c2ccccc2Sc2c(Nc3ccccc3)cccc21.
What is the InChIKey of N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine?
The InChIKey is KOQKXAKXBLULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NS/c1-3-12-22(13-4-1)33-29-20-11-19-28-31(29)34-30-21-10-9-18-27(30)32(28)25-16-6-2-5-14-23(25)24-15-7-8-17-26(24)32/h1-15,17-21,33H,16H2.
What are the key properties of N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine?
N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine has a molecular weight of 453.61 g/mol, XLogP of 8.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylspiro[9H-benzo[a]azulene-10,9'-thioxanthene]-4'-amine is sourced from PubChem (CID 155484520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).