N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine

C46H31NOS — CID 163922705

IUPACN-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
SMILESC1=CC(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2ccccc23)=CC(c2cccc3sc4ccccc4c23)C1
InChIInChI=1S/C46H31NOS/c1-2-11-31-26-33(23-22-30(31)10-1)32-12-7-14-35(27-32)47(37-24-25-40-39-16-3-5-19-42(39)48-43(40)29-37)36-15-8-13-34(28-36)38-18-9-21-45-46(38)41-17-4-6-20-44(41)49-45/h1-12,14-29,34H,13H2
InChIKeyRBUOADWUNQHTDI-UHFFFAOYSA-N
MW645.83 g/mol
LogP13.54
Rot. Bonds5

About N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine

N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine (PubChem CID 163922705) has the molecular formula C46H31NOS and a molecular weight of 645.83 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
PubChem CID163922705
Molecular FormulaC46H31NOS
Molecular Weight645.83 g/mol
Exact Mass645.21
IUPAC NameN-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
SMILESC1=CC(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2ccccc23)=CC(c2cccc3sc4ccccc4c23)C1
InChIInChI=1S/C46H31NOS/c1-2-11-31-26-33(23-22-30(31)10-1)32-12-7-14-35(27-32)47(37-24-25-40-39-16-3-5-19-42(39)48-43(40)29-37)36-15-8-13-34(28-36)38-18-9-21-45-46(38)41-17-4-6-20-44(41)49-45/h1-12,14-29,34H,13H2
InChIKeyRBUOADWUNQHTDI-UHFFFAOYSA-N
XLogP13.54
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.83
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-dibenzothiophen-2-ylphenyl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine
CID 163950326
N-(2-dibenzothiophen-1-ylphenyl)-N-[3-(4-naphthalen-2-ylphenyl)phenyl]dibenzofuran-3-amine
CID 167325717
7-N-dibenzofuran-3-yl-7-N-(4-naphthalen-2-ylphenyl)-1-N,1-N-diphenyldibenzothiophene-1,7-diamine
CID 146574115
7-N-dibenzothiophen-3-yl-2-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzofuran-2,7-diamine;7-N-dibenzothiophen-3-yl-7-N-(4-naphthalen-2-ylphenyl)-3-N,3-N-diphenyldibenzofuran-3,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzofuran-2,7-diamine
CID 158872648
1-N-dibenzofuran-3-yl-6-N,6-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,6-diamine;1-N-dibenzofuran-3-yl-1-N-(4-naphthalen-2-ylphenyl)-6-N,6-N-diphenyldibenzothiophene-1,6-diamine
CID 158546525
N-(3-dibenzofuran-3-ylphenyl)-N-(5-naphthalen-2-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 167234545
N-(3-dibenzofuran-3-ylphenyl)-N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-2-ylaniline
CID 168767680
N-(3-naphtho[2,1-b][1]benzothiol-1-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 168807527
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324392
N-(4-dibenzofuran-3-ylphenyl)-3-naphthalen-2-yl-N-phenylaniline
CID 167324119
N-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]-N-phenyldibenzofuran-3-amine
CID 174256551
3-[9-(4-dibenzothiophen-1-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 171597111

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine?
The IUPAC name of N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine (CID 163922705) is N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine.
What is the SMILES notation for N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine?
The canonical SMILES for N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine is C1=CC(N(c2cccc(-c3ccc4ccccc4c3)c2)c2ccc3c(c2)oc2ccccc23)=CC(c2cccc3sc4ccccc4c23)C1.
What is the InChIKey of N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine?
The InChIKey is RBUOADWUNQHTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31NOS/c1-2-11-31-26-33(23-22-30(31)10-1)32-12-7-14-35(27-32)47(37-24-25-40-39-16-3-5-19-42(39)48-43(40)29-37)36-15-8-13-34(28-36)38-18-9-21-45-46(38)41-17-4-6-20-44(41)49-45/h1-12,14-29,34H,13H2.
What are the key properties of N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine?
N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine has a molecular weight of 645.83 g/mol, XLogP of 13.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-1-ylcyclohexa-1,5-dien-1-yl)-N-(3-naphthalen-2-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 163922705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).