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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Related Compounds

10-(4-methylphenyl)-10-phenyl-9H-benzo[a]azulene
CID 142527160
N-[3-(2-naphthalen-2-ylphenyl)phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-amine
CID 164707085
spiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 58879546
spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
CID 151126427
3-[9-(4-methylphenyl)-1,2-dihydrofluoren-9-yl]-N-phenylaniline
CID 163520915
2',7'-ditert-butylspiro[3H-cyclopenta[a]indene-4,9'-fluorene]
CID 156896533
N-(9,9-dimethylfluoren-2-yl)-N-[4-(4-methylphenyl)phenyl]spiro[9H-benzo[a]azulene-10,9'-fluorene]-2'-amine
CID 166956969
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
CID 145464381
CID 145464381
N-(4-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-2'-amine
CID 166861507
2,6-diphenyl-4-[3-(2-phenyl-4-spiro[1,2-dihydrofluorene-9,9'-thioxanthene]-2'-ylphenyl)phenyl]pyridine
CID 174328025
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-10,10-diphenyl-9H-benzo[a]azulen-3-amine
CID 126548449

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).