N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine

C39H29NO2S — CID 118133993

IUPACN-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C39H29NO2S/c1-39(2)29-14-6-7-18-33(29)41-37-30(39)15-10-16-31(37)40(28-24-22-27(23-25-28)26-12-4-3-5-13-26)32-17-11-21-36-38(32)42-34-19-8-9-20-35(34)43-36/h3-25H,1-2H3
InChIKeyAURLEHGDHBHYBF-UHFFFAOYSA-N
MW575.73 g/mol
LogP11.51
Rot. Bonds4

About N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine

N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine (PubChem CID 118133993) has the molecular formula C39H29NO2S and a molecular weight of 575.73 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine.

Molecular Properties

Compound NameN-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
PubChem CID118133993
Molecular FormulaC39H29NO2S
Molecular Weight575.73 g/mol
Exact Mass575.19
IUPAC NameN-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C39H29NO2S/c1-39(2)29-14-6-7-18-33(29)41-37-30(39)15-10-16-31(37)40(28-24-22-27(23-25-28)26-12-4-3-5-13-26)32-17-11-21-36-38(32)42-34-19-8-9-20-35(34)43-36/h3-25H,1-2H3
InChIKeyAURLEHGDHBHYBF-UHFFFAOYSA-N
XLogP11.51
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.73
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(9,9-dimethylxanthen-4-yl)-N,N-bis[4-(2-phenylphenyl)phenyl]aniline
CID 90365685
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-phenylaniline
CID 90365671
N,N-bis[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 90365643
bis(4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline);N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-4-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 158922186
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylxanthen-4-amine
CID 118134072
N-(4-phenoxathiin-4-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 118133947
N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 118133946
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
CID 123364850
N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine
CID 118134069
12,12-dimethyl-N,N-bis(4-phenylphenyl)spiro[benzo[a]anthracene-7,9'-xanthene]-4'-amine
CID 161304661
N-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-amine
CID 167176973
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine?
The IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine (CID 118133993) is N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine.
What is the SMILES notation for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine?
The canonical SMILES for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine is CC1(C)c2ccccc2Oc2c(N(c3ccc(-c4ccccc4)cc3)c3cccc4c3Oc3ccccc3S4)cccc21.
What is the InChIKey of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine?
The InChIKey is AURLEHGDHBHYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29NO2S/c1-39(2)29-14-6-7-18-33(29)41-37-30(39)15-10-16-31(37)40(28-24-22-27(23-25-28)26-12-4-3-5-13-26)32-17-11-21-36-38(32)42-34-19-8-9-20-35(34)43-36/h3-25H,1-2H3.
What are the key properties of N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine?
N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine has a molecular weight of 575.73 g/mol, XLogP of 11.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine is sourced from PubChem (CID 118133993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).