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

C50H31NOS — CID 149256598

IUPACN-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESc1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-43(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(44-21-11-23-46-50(44)41-18-5-7-22-45(41)52-46)36-14-9-13-33(30-36)38-20-10-25-48-49(38)42-19-6-8-24-47(42)53-48/h1-31H
InChIKeyXOKKEFWGHBUWON-UHFFFAOYSA-N
MW693.87 g/mol
LogP15.06
Rot. Bonds5

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

N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (PubChem CID 149256598) has the molecular formula C50H31NOS and a molecular weight of 693.87 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
PubChem CID149256598
Molecular FormulaC50H31NOS
Molecular Weight693.87 g/mol
Exact Mass693.21
IUPAC NameN-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
SMILESc1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1
InChIInChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-43(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(44-21-11-23-46-50(44)41-18-5-7-22-45(41)52-46)36-14-9-13-33(30-36)38-20-10-25-48-49(38)42-19-6-8-24-47(42)53-48/h1-31H
InChIKeyXOKKEFWGHBUWON-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-naphthalen-1-ylphenyl)dibenzofuran-1-amine
CID 148814620
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 155624044
N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 170535175
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 164955606
N-(3-dibenzothiophen-3-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 165004236
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 155186790
N-dibenzothiophen-3-yl-N-[3-(8-phenylnaphthalen-1-yl)phenyl]dibenzofuran-1-amine
CID 140943716
N-(3-dibenzofuran-3-ylphenyl)-N-(5-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-1-amine
CID 167236553
N-(3-dibenzofuran-1-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-4-amine
CID 164987719
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-1-amine
CID 170676842
N-(4-dibenzofuran-1-ylphenyl)-3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)aniline
CID 142614686

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine (CID 149256598) is N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is c1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2cccc3oc4ccccc4c23)c1.
What is the InChIKey of N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
The InChIKey is XOKKEFWGHBUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NOS/c1-2-15-37-34(12-1)31-43(40-17-4-3-16-39(37)40)32-26-28-35(29-27-32)51(44-21-11-23-46-50(44)41-18-5-7-22-45(41)52-46)36-14-9-13-33(30-36)38-20-10-25-48-49(38)42-19-6-8-24-47(42)53-48/h1-31H.
What are the key properties of N-(3-dibenzothiophen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine?
N-(3-dibenzothiophen-1-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-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 149256598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).