8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine

C54H36N2O2S — CID 149231530

IUPAC8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)Oc3ccccc3O4)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H36N2O2S/c1-5-15-37(16-6-1)39-31-40(38-17-7-2-8-18-38)33-46(32-39)56(45-25-28-51-52(36-45)58-50-24-14-13-23-49(50)57-51)44-27-30-54-48(35-44)47-34-43(26-29-53(47)59-54)55(41-19-9-3-10-20-41)42-21-11-4-12-22-42/h1-36H
InChIKeyXKJXIVYJNWZAOB-UHFFFAOYSA-N
MW776.96 g/mol
LogP16.23
Rot. Bonds8

About 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine

8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine (PubChem CID 149231530) has the molecular formula C54H36N2O2S and a molecular weight of 776.96 g/mol. Its IUPAC name is 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine.

Molecular Properties

Compound Name8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine
PubChem CID149231530
Molecular FormulaC54H36N2O2S
Molecular Weight776.96 g/mol
Exact Mass776.25
IUPAC Name8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)Oc3ccccc3O4)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)c2)cc1
InChIInChI=1S/C54H36N2O2S/c1-5-15-37(16-6-1)39-31-40(38-17-7-2-8-18-38)33-46(32-39)56(45-25-28-51-52(36-45)58-50-24-14-13-23-49(50)57-51)44-27-30-54-48(35-44)47-34-43(26-29-53(47)59-54)55(41-19-9-3-10-20-41)42-21-11-4-12-22-42/h1-36H
InChIKeyXKJXIVYJNWZAOB-UHFFFAOYSA-N
XLogP16.23
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.96
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(14,21-dioxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118442382
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N,4-diphenyl-N-[4-[3-(8-phenyldibenzothiophen-2-yl)phenyl]phenyl]aniline
CID 121296540
3-N-[3-naphthalen-2-yl-5-(N-phenylanilino)phenyl]-1-N,1-N,5-triphenyl-3-N-(8-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
CID 134198236
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]-N,4-diphenylaniline
CID 121383196
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
N-(3,5-diphenylphenyl)-N-[4-(3-naphthalen-2-ylphenyl)phenyl]dibenzothiophen-2-amine
CID 166566179
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059

Frequently Asked Questions

What is the IUPAC name of 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine?
The IUPAC name of 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine (CID 149231530) is 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine.
What is the SMILES notation for 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine?
The canonical SMILES for 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)Oc3ccccc3O4)c3ccc4sc5ccc(N(c6ccccc6)c6ccccc6)cc5c4c3)c2)cc1.
What is the InChIKey of 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine?
The InChIKey is XKJXIVYJNWZAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2O2S/c1-5-15-37(16-6-1)39-31-40(38-17-7-2-8-18-38)33-46(32-39)56(45-25-28-51-52(36-45)58-50-24-14-13-23-49(50)57-51)44-27-30-54-48(35-44)47-34-43(26-29-53(47)59-54)55(41-19-9-3-10-20-41)42-21-11-4-12-22-42/h1-36H.
What are the key properties of 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine?
8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine has a molecular weight of 776.96 g/mol, XLogP of 16.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-dibenzo-p-dioxin-2-yl-8-N-(3,5-diphenylphenyl)-2-N,2-N-diphenyldibenzothiophene-2,8-diamine is sourced from PubChem (CID 149231530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).