N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine

C43H31NO2S — CID 118134091

IUPACN-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4O5)cc3)c3cccc4ccccc34)cccc21
InChIInChI=1S/C43H31NO2S/c1-43(2)33-16-5-8-23-40(33)47-42-34(43)17-11-19-36(42)44(35-18-9-13-28-12-3-4-14-31(28)35)30-26-24-29(25-27-30)32-15-10-22-39-41(32)46-38-21-7-6-20-37(38)45-39/h3-27H,1-2H3
InChIKeyWOSLRGYSECSLBP-UHFFFAOYSA-N
MW625.79 g/mol
LogP12.67
Rot. Bonds4

About N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine

N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine (PubChem CID 118134091) has the molecular formula C43H31NO2S and a molecular weight of 625.79 g/mol. Its IUPAC name is N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine.

Molecular Properties

Compound NameN-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
PubChem CID118134091
Molecular FormulaC43H31NO2S
Molecular Weight625.79 g/mol
Exact Mass625.21
IUPAC NameN-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4O5)cc3)c3cccc4ccccc34)cccc21
InChIInChI=1S/C43H31NO2S/c1-43(2)33-16-5-8-23-40(33)47-42-34(43)17-11-19-36(42)44(35-18-9-13-28-12-3-4-14-31(28)35)30-26-24-29(25-27-30)32-15-10-22-39-41(32)46-38-21-7-6-20-37(38)45-39/h3-27H,1-2H3
InChIKeyWOSLRGYSECSLBP-UHFFFAOYSA-N
XLogP12.67
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.79
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylxanthen-4-amine
CID 118134072
N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 118133946
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
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenoxathiin-2-ylphenyl)fluoren-2-amine
CID 118134276
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
N-[4-(9,9-diphenylxanthen-4-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 118134188
N-(2-phenylphenyl)-N-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)naphthalen-1-amine
CID 167176862
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987
N-[4-(12,12-dimethylspiro[benzo[a]anthracene-7,9'-thioxanthene]-4'-yl)phenyl]-2-phenyl-N-(4-phenylphenyl)aniline
CID 158479968
N-(8,8-dimethylindeno[1,2-a]oxanthren-10-yl)-8,8-dimethyl-N-naphthalen-1-ylindeno[1,2-a]oxanthren-10-amine
CID 118081342
3-[(1Z)-buta-1,3-dienyl]-2-methyl-N,N-bis(4-naphthalen-1-ylphenyl)spiro[chromene-4,9'-thioxanthene]-4'-amine
CID 167175550

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine?
The IUPAC name of N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine (CID 118134091) is N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine.
What is the SMILES notation for N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine?
The canonical SMILES for N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine is CC1(C)c2ccccc2Sc2c(N(c3ccc(-c4cccc5c4Oc4ccccc4O5)cc3)c3cccc4ccccc34)cccc21.
What is the InChIKey of N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine?
The InChIKey is WOSLRGYSECSLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31NO2S/c1-43(2)33-16-5-8-23-40(33)47-42-34(43)17-11-19-36(42)44(35-18-9-13-28-12-3-4-14-31(28)35)30-26-24-29(25-27-30)32-15-10-22-39-41(32)46-38-21-7-6-20-37(38)45-39/h3-27H,1-2H3.
What are the key properties of N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine?
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine has a molecular weight of 625.79 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine is sourced from PubChem (CID 118134091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).