3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine

C148H100N4OS — CID 163645700

IUPAC3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1
InChIInChI=1S/C74H50N2O.C74H50N2S/c2*1-4-16-51(17-5-1)54-28-37-61(38-29-54)75(62-39-30-55(31-40-62)52-18-6-2-7-19-52)65-46-60(71-49-59-22-10-11-23-67(59)68-24-12-13-25-69(68)71)47-66(50-65)76(63-41-32-56(33-42-63)53-20-8-3-9-21-53)64-43-34-57(35-44-64)58-36-45-74-72(48-58)70-26-14-15-27-73(70)77-74/h2*1-50H
InChIKeyIIAMREOVJRQZBC-UHFFFAOYSA-N
MW1982.52 g/mol
LogP42.80
Rot. Bonds22

About 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine

3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 163645700) has the molecular formula C148H100N4OS and a molecular weight of 1982.52 g/mol. Its IUPAC name is 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
PubChem CID163645700
Molecular FormulaC148H100N4OS
Molecular Weight1982.52 g/mol
Exact Mass1980.76
IUPAC Name3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1
InChIInChI=1S/C74H50N2O.C74H50N2S/c2*1-4-16-51(17-5-1)54-28-37-61(38-29-54)75(62-39-30-55(31-40-62)52-18-6-2-7-19-52)65-46-60(71-49-59-22-10-11-23-67(59)68-24-12-13-25-69(68)71)47-66(50-65)76(63-41-32-56(33-42-63)53-20-8-3-9-21-53)64-43-34-57(35-44-64)58-36-45-74-72(48-58)70-26-14-15-27-73(70)77-74/h2*1-50H
InChIKeyIIAMREOVJRQZBC-UHFFFAOYSA-N
XLogP42.80
TPSA26.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001982.52
LogP ≤ 542.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?
The IUPAC name of 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine (CID 163645700) is 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c3)cc2)cc1.
What is the InChIKey of 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?
The InChIKey is IIAMREOVJRQZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N2O.C74H50N2S/c2*1-4-16-51(17-5-1)54-28-37-61(38-29-54)75(62-39-30-55(31-40-62)52-18-6-2-7-19-52)65-46-60(71-49-59-22-10-11-23-67(59)68-24-12-13-25-69(68)71)47-66(50-65)76(63-41-32-56(33-42-63)53-20-8-3-9-21-53)64-43-34-57(35-44-64)58-36-45-74-72(48-58)70-26-14-15-27-73(70)77-74/h2*1-50H.
What are the key properties of 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine?
3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1982.52 g/mol, XLogP of 42.80, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(4-dibenzofuran-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine;3-N-(4-dibenzothiophen-2-ylphenyl)-5-phenanthren-9-yl-1-N,1-N,3-N-tris(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 163645700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).