N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine

C56H35NOS — CID 176820649

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-10-36(11-3-1)37-18-20-40(21-19-37)47-31-32-51(55-49-15-6-8-16-52(49)58-56(47)55)57(44-29-30-46-42(34-44)23-22-39-12-4-5-13-45(39)46)43-27-24-38(25-28-43)41-26-33-54-50(35-41)48-14-7-9-17-53(48)59-54/h1-35H
InChIKeyFPNCLHYHHVFPRH-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

About N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine (PubChem CID 176820649) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
PubChem CID176820649
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3oc3ccccc34)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-10-36(11-3-1)37-18-20-40(21-19-37)47-31-32-51(55-49-15-6-8-16-52(49)58-56(47)55)57(44-29-30-46-42(34-44)23-22-39-12-4-5-13-45(39)46)43-27-24-38(25-28-43)41-26-33-54-50(35-41)48-14-7-9-17-53(48)59-54/h1-35H
InChIKeyFPNCLHYHHVFPRH-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-[4-(4-phenyldibenzofuran-1-yl)phenyl]phenanthren-1-amine
CID 176820875
N,N-di(phenanthren-2-yl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820562
N-(4-dibenzofuran-3-ylphenyl)-N-phenanthren-2-yl-4-phenyldibenzofuran-1-amine
CID 176820992
N-phenanthren-2-yl-N-(3-phenylphenyl)-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821033
N-dibenzothiophen-2-yl-4-phenyl-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]dibenzofuran-1-amine
CID 168804753
N-dibenzothiophen-3-yl-4-phenanthren-9-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069315
N-dibenzothiophen-2-yl-4-naphthalen-1-yl-N-phenanthren-2-yldibenzofuran-1-amine
CID 176820541
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820785
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(2,4-diphenylphenyl)-N-phenanthren-2-yl-4-phenyldibenzofuran-1-amine
CID 176820607
N-phenanthren-3-yl-N,4-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694
N-dibenzothiophen-3-yl-N-phenanthren-1-yl-4-phenyldibenzofuran-1-amine
CID 176821400

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine (CID 176820649) is N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3oc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
The InChIKey is FPNCLHYHHVFPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-10-36(11-3-1)37-18-20-40(21-19-37)47-31-32-51(55-49-15-6-8-16-52(49)58-56(47)55)57(44-29-30-46-42(34-44)23-22-39-12-4-5-13-45(39)46)43-27-24-38(25-28-43)41-26-33-54-50(35-41)48-14-7-9-17-53(48)59-54/h1-35H.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-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-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine is sourced from PubChem (CID 176820649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).