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

C56H35NOS — CID 176821261

IUPACN-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-11-36(12-3-1)37-21-23-40(24-22-37)47-33-34-50(55-49-16-7-9-20-53(49)59-56(47)55)57(43-31-32-45-41(35-43)26-25-38-13-4-5-14-44(38)45)42-29-27-39(28-30-42)46-17-10-19-52-54(46)48-15-6-8-18-51(48)58-52/h1-35H
InChIKeyHWFWDYMKYNABEP-UHFFFAOYSA-N
MW769.97 g/mol
LogP16.73
Rot. Bonds6

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

N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 176821261) has the molecular formula C56H35NOS and a molecular weight of 769.97 g/mol. Its IUPAC name is N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID176821261
Molecular FormulaC56H35NOS
Molecular Weight769.97 g/mol
Exact Mass769.24
IUPAC NameN-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H35NOS/c1-2-11-36(12-3-1)37-21-23-40(24-22-37)47-33-34-50(55-49-16-7-9-20-53(49)59-56(47)55)57(43-31-32-45-41(35-43)26-25-38-13-4-5-14-44(38)45)42-29-27-39(28-30-42)46-17-10-19-52-54(46)48-15-6-8-18-51(48)58-52/h1-35H
InChIKeyHWFWDYMKYNABEP-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-phenanthren-3-yl-4-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 176820527
N-(4-dibenzofuran-1-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 171435301
N-(4-dibenzothiophen-1-ylphenyl)-N-phenanthren-3-yl-4-phenyldibenzofuran-1-amine
CID 176820910
N-(4-dibenzothiophen-4-ylphenyl)-N-phenanthren-3-yl-1-phenyldibenzofuran-4-amine
CID 168809995
N,N-di(phenanthren-3-yl)-4-phenyldibenzothiophen-1-amine
CID 176821444
N-(4-dibenzothiophen-2-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820649
N-(4-naphthalen-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820785
N-(4-naphthalen-2-ylphenyl)-N-phenanthren-3-yl-1-(4-phenyldibenzothiophen-1-yl)dibenzofuran-4-amine
CID 176820484
N-(4-dibenzothiophen-1-ylphenyl)-4-naphthalen-1-yl-N-phenanthren-3-yldibenzofuran-1-amine
CID 176821102
N-(1-phenyldibenzothiophen-4-yl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 171434983
N-phenanthren-3-yl-N-[4-(6-phenyldibenzothiophen-4-yl)phenyl]-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176820620
N-[4-(4-phenyldibenzofuran-1-yl)phenyl]-N-[4-(6-phenyldibenzothiophen-1-yl)phenyl]phenanthren-1-amine
CID 176821044

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine (CID 176821261) is N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6oc7ccccc7c56)cc4)c4ccc5c(ccc6ccccc65)c4)c4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is HWFWDYMKYNABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35NOS/c1-2-11-36(12-3-1)37-21-23-40(24-22-37)47-33-34-50(55-49-16-7-9-20-53(49)59-56(47)55)57(43-31-32-45-41(35-43)26-25-38-13-4-5-14-44(38)45)42-29-27-39(28-30-42)46-17-10-19-52-54(46)48-15-6-8-18-51(48)58-52/h1-35H.
What are the key properties of N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine?
N-(4-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-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-dibenzofuran-1-ylphenyl)-N-phenanthren-2-yl-4-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 176821261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).