N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine

C64H45N3O2 — CID 142722014

IUPACN-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine
SMILESc1ccc(N(c2ccccc2)c2cccc(Oc3cccc(N(c4ccccc4)c4ccc5ccc6c(Oc7cccc(N(c8ccccc8)c8ccccc8)c7)ccc7ccc4c5c76)c3)c2)cc1
InChIInChI=1S/C64H45N3O2/c1-6-19-48(20-7-1)65(49-21-8-2-9-22-49)53-29-16-32-56(43-53)68-57-33-18-31-55(45-57)67(52-27-14-5-15-28-52)61-41-37-46-36-40-60-62(42-38-47-35-39-59(61)63(46)64(47)60)69-58-34-17-30-54(44-58)66(50-23-10-3-11-24-50)51-25-12-4-13-26-51/h1-45H
InChIKeyZCAXLUWVFOGODD-UHFFFAOYSA-N
MW888.08 g/mol
LogP18.58
Rot. Bonds13

About N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine

N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine (PubChem CID 142722014) has the molecular formula C64H45N3O2 and a molecular weight of 888.08 g/mol. Its IUPAC name is N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine.

Molecular Properties

Compound NameN-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine
PubChem CID142722014
Molecular FormulaC64H45N3O2
Molecular Weight888.08 g/mol
Exact Mass887.35
IUPAC NameN-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine
SMILESc1ccc(N(c2ccccc2)c2cccc(Oc3cccc(N(c4ccccc4)c4ccc5ccc6c(Oc7cccc(N(c8ccccc8)c8ccccc8)c7)ccc7ccc4c5c76)c3)c2)cc1
InChIInChI=1S/C64H45N3O2/c1-6-19-48(20-7-1)65(49-21-8-2-9-22-49)53-29-16-32-56(43-53)68-57-33-18-31-55(45-57)67(52-27-14-5-15-28-52)61-41-37-46-36-40-60-62(42-38-47-35-39-59(61)63(46)64(47)60)69-58-34-17-30-54(44-58)66(50-23-10-3-11-24-50)51-25-12-4-13-26-51/h1-45H
InChIKeyZCAXLUWVFOGODD-UHFFFAOYSA-N
XLogP18.58
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.08
LogP ≤ 518.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine 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

1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]pyren-1-amine
CID 59165153
3-[6,10-bis[3-(N-phenylanilino)phenoxy]triphenylen-2-yl]oxy-N,N-diphenylaniline
CID 163456030
1-N,6-N-bis[3-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[4-(3,5-diphenylphenyl)phenyl]-1-N,6-N-bis[3-(3-phenylphenyl)phenyl]pyrene-1,6-diamine;1-N,6-N-bis[3-(3-phenylphenyl)phenyl]-1-N,6-N-bis[4-(3-phenylphenyl)phenyl]pyrene-1,6-diamine
CID 163898864
1-N,1-N,6-N,6-N-tetranaphthalen-2-ylpyrene-1,6-diamine
CID 59027571
3,15-diphenoxy-N,N-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5(26),6,8,10,12,14,17,19,21(25),22-tridecaen-8-amine
CID 23534517
N-(4-chlorophenyl)-N-phenylpyren-1-amine
CID 88558472
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
2-chloro-N,N-diphenyl-3-[3-(N-phenylanilino)phenoxy]aniline
CID 118220078
N-[4-[4-(N-phenanthren-9-ylanilino)phenoxy]phenyl]-N,5-diphenylpyren-1-amine
CID 142722018
4-N,4-N,11-N,11-N,15-N,15-N,22-N,22-N-octakis-phenylpentacyclo[17.3.1.18,12.02,7.013,18]tetracosa-1(22),2(7),3,5,8(24),9,11,13(18),14,16,19(23),20-dodecaene-4,11,15,22-tetramine
CID 130193119

Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine?
The IUPAC name of N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine (CID 142722014) is N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine.
What is the SMILES notation for N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine?
The canonical SMILES for N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine is c1ccc(N(c2ccccc2)c2cccc(Oc3cccc(N(c4ccccc4)c4ccc5ccc6c(Oc7cccc(N(c8ccccc8)c8ccccc8)c7)ccc7ccc4c5c76)c3)c2)cc1.
What is the InChIKey of N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine?
The InChIKey is ZCAXLUWVFOGODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3O2/c1-6-19-48(20-7-1)65(49-21-8-2-9-22-49)53-29-16-32-56(43-53)68-57-33-18-31-55(45-57)67(52-27-14-5-15-28-52)61-41-37-46-36-40-60-62(42-38-47-35-39-59(61)63(46)64(47)60)69-58-34-17-30-54(44-58)66(50-23-10-3-11-24-50)51-25-12-4-13-26-51/h1-45H.
What are the key properties of N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine?
N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine has a molecular weight of 888.08 g/mol, XLogP of 18.58, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-[3-(N-phenylanilino)phenoxy]-N-[3-[3-(N-phenylanilino)phenoxy]phenyl]pyren-1-amine is sourced from PubChem (CID 142722014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).