N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine

C56H35NOS — CID 176820875

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C56H35NOS/c1-2-11-37(12-3-1)45-33-32-44(55-49-16-6-8-19-52(49)58-56(45)55)39-23-29-42(30-24-39)57(51-18-10-17-46-43-14-5-4-13-38(43)25-31-47(46)51)41-27-21-36(22-28-41)40-26-34-54-50(35-40)48-15-7-9-20-53(48)59-54/h1-35H
InChIKeyBIQNBESAZCYDEH-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

About N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine (PubChem CID 176820875) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
PubChem CID176820875
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1
InChIInChI=1S/C56H35NOS/c1-2-11-37(12-3-1)45-33-32-44(55-49-16-6-8-19-52(49)58-56(45)55)39-23-29-42(30-24-39)57(51-18-10-17-46-43-14-5-4-13-38(43)25-31-47(46)51)41-27-21-36(22-28-41)40-26-34-54-50(35-40)48-15-7-9-20-53(48)59-54/h1-35H
InChIKeyBIQNBESAZCYDEH-UHFFFAOYSA-N
XLogP16.73
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 516.73
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-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-(4-dibenzothiophen-2-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171434776
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
CID 176821044
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820574
N-phenanthren-2-yl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820936
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-1-phenyldibenzofuran-4-amine
CID 171434565
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400
N-(4-dibenzothiophen-2-ylphenyl)-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-2-phenylaniline
CID 166939739
N-(4-dibenzothiophen-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-yl-N-phenylaniline
CID 167330057
N-phenanthren-1-yl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzofuran-2-amine
CID 176820979
N-(4-dibenzothiophen-2-ylphenyl)-N-phenylnaphtho[1,2-b][1]benzofuran-7-amine
CID 171737614
N-phenanthren-1-yl-6-phenyl-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]dibenzothiophen-1-amine
CID 176821433

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine (CID 176820875) is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4cccc5c4ccc4ccccc45)cc3)c3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine?
The InChIKey is BIQNBESAZCYDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-11-37(12-3-1)45-33-32-44(55-49-16-6-8-19-52(49)58-56(45)55)39-23-29-42(30-24-39)57(51-18-10-17-46-43-14-5-4-13-38(43)25-31-47(46)51)41-27-21-36(22-28-41)40-26-34-54-50(35-40)48-15-7-9-20-53(48)59-54/h1-35H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine has a molecular weight of 769.97 g/mol, XLogP of 16.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine is sourced from PubChem (CID 176820875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).