3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline

C60H39NO2 — CID 166986714

IUPAC3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cccc(-c5cccc6c5Oc5cccc7cccc(c57)O6)c4)c3)cc2)cc1
InChIInChI=1S/C60H39NO2/c1-2-13-40(14-3-1)41-29-33-48(34-30-41)61(49-35-31-42(32-36-49)55-39-47-15-4-5-22-51(47)53-23-6-7-24-54(53)55)50-21-9-19-45(38-50)44-18-8-20-46(37-44)52-25-12-28-58-60(52)63-57-27-11-17-43-16-10-26-56(62-58)59(43)57/h1-39H
InChIKeyWPXYPLGFOPLROQ-UHFFFAOYSA-N
MW805.98 g/mol
LogP17.18
Rot. Bonds7

About 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline

3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 166986714) has the molecular formula C60H39NO2 and a molecular weight of 805.98 g/mol. Its IUPAC name is 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID166986714
Molecular FormulaC60H39NO2
Molecular Weight805.98 g/mol
Exact Mass805.30
IUPAC Name3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cccc(-c5cccc6c5Oc5cccc7cccc(c57)O6)c4)c3)cc2)cc1
InChIInChI=1S/C60H39NO2/c1-2-13-40(14-3-1)41-29-33-48(34-30-41)61(49-35-31-42(32-36-49)55-39-47-15-4-5-22-51(47)53-23-6-7-24-54(53)55)50-21-9-19-45(38-50)44-18-8-20-46(37-44)52-25-12-28-58-60(52)63-57-27-11-17-43-16-10-26-56(62-58)59(43)57/h1-39H
InChIKeyWPXYPLGFOPLROQ-UHFFFAOYSA-N
XLogP17.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.98
LogP ≤ 517.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 166986872
3-phenanthren-9-yl-N,N-bis(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)aniline;N-(3-phenanthren-9-ylphenyl)-3-(3-phenylphenyl)-N-(4-phenylphenyl)aniline;3-phenanthren-9-yl-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 159059412
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenanthren-9-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 166956539
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
N-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 142614567
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
3-phenyl-N-[4-(10-phenylphenanthren-1-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 146631737
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-N-phenylaniline
CID 174305309

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline (CID 166986714) is 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3cccc(-c4cccc(-c5cccc6c5Oc5cccc7cccc(c57)O6)c4)c3)cc2)cc1.
What is the InChIKey of 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is WPXYPLGFOPLROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39NO2/c1-2-13-40(14-3-1)41-29-33-48(34-30-41)61(49-35-31-42(32-36-49)55-39-47-15-4-5-22-51(47)53-23-6-7-24-54(53)55)50-21-9-19-45(38-50)44-18-8-20-46(37-44)52-25-12-28-58-60(52)63-57-27-11-17-43-16-10-26-56(62-58)59(43)57/h1-39H.
What are the key properties of 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline?
3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 805.98 g/mol, XLogP of 17.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,9-dioxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,10,12,14(18),15-octaen-4-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 166986714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).