N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine

C50H31NOS — CID 155624044

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-44(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(45-22-11-24-47-49(45)43-19-5-7-23-46(43)52-47)36-14-9-13-33(30-36)38-20-10-21-42-41-18-6-8-25-48(41)53-50(38)42/h1-31H
InChIKeyRJSLGBASLAYSGC-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

About N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (PubChem CID 155624044) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
PubChem CID155624044
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESc1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-44(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(45-22-11-24-47-49(45)43-19-5-7-23-46(43)52-47)36-14-9-13-33(30-36)38-20-10-21-42-41-18-6-8-25-48(41)53-50(38)42/h1-31H
InChIKeyRJSLGBASLAYSGC-UHFFFAOYSA-N
XLogP15.06
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 149256598
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 164955606
N-(4-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-ylaniline
CID 168767116
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155187031
N-(3-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)dibenzofuran-1-amine
CID 165006539
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
N-(3-dibenzothiophen-4-ylphenyl)-N-(10-naphthalen-1-ylphenanthren-9-yl)dibenzofuran-1-amine
CID 155304528
N-(4-dibenzofuran-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)phenanthren-9-amine
CID 163685896
N-(4-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-4-ylphenyl)-3-phenyl-2-(2-phenylphenyl)aniline
CID 168789320
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzothiophen-4-amine
CID 167330674
N-(3-dibenzothiophen-4-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzofuran-4-amine
CID 167234647
N-(3-dibenzofuran-1-ylphenyl)-N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-2-naphthalen-1-ylaniline
CID 168766720

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (CID 155624044) is N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is c1cc(-c2cccc3c2sc2ccccc23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The InChIKey is RJSLGBASLAYSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-44(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(45-22-11-24-47-49(45)43-19-5-7-23-46(43)52-47)36-14-9-13-33(30-36)38-20-10-21-42-41-18-6-8-25-48(41)53-50(38)42/h1-31H.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine has a molecular weight of 693.87 g/mol, XLogP of 15.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 155624044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).