N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

C62H41N — CID 163547627

IUPACN-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C62H41N/c1-4-18-51-42(14-1)17-13-27-52(51)43-28-34-48(35-29-43)63(50-38-32-45(33-39-50)61-40-46-15-2-5-20-54(46)56-22-9-11-25-59(56)61)49-36-30-44(31-37-49)53-19-7-8-24-58(53)62-41-47-16-3-6-21-55(47)57-23-10-12-26-60(57)62/h1-41H
InChIKeyVUWUHEVRUSVIAO-UHFFFAOYSA-N
MW800.02 g/mol
LogP17.59
Rot. Bonds7

About N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline

N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 163547627) has the molecular formula C62H41N and a molecular weight of 800.02 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
PubChem CID163547627
Molecular FormulaC62H41N
Molecular Weight800.02 g/mol
Exact Mass799.32
IUPAC NameN-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
SMILESc1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1
InChIInChI=1S/C62H41N/c1-4-18-51-42(14-1)17-13-27-52(51)43-28-34-48(35-29-43)63(50-38-32-45(33-39-50)61-40-46-15-2-5-20-54(46)56-22-9-11-25-59(56)61)49-36-30-44(31-37-49)53-19-7-8-24-58(53)62-41-47-16-3-6-21-55(47)57-23-10-12-26-60(57)62/h1-41H
InChIKeyVUWUHEVRUSVIAO-UHFFFAOYSA-N
XLogP17.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 517.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-(4-naphthalen-1-ylphenyl)-3-phenanthren-9-yl-N-(3-phenanthren-9-ylphenyl)aniline
CID 162481190
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592
4-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenanthren-9-ylphenyl)phenyl]aniline
CID 163468369
4-(5-naphthalen-1-ylanthracen-1-yl)-N,N-diphenylaniline
CID 142716868
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
2,3,5,6-tetradeuterio-4-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 171451836
N-[3-(2-chrysen-6-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylnaphthalen-2-amine
CID 170141437
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 167264768
N-(4-naphthalen-1-ylphenyl)-5-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 167234610
3-naphthalen-1-yl-N-(3-phenanthren-9-ylphenyl)-N-phenylaniline
CID 166566666
4-(9,10-diphenylphenanthren-2-yl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
CID 169064723

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?
The IUPAC name of N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (CID 163547627) is N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.
What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?
The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is c1ccc(-c2cc3ccccc3c3ccccc23)c(-c2ccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)c1.
What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?
The InChIKey is VUWUHEVRUSVIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N/c1-4-18-51-42(14-1)17-13-27-52(51)43-28-34-48(35-29-43)63(50-38-32-45(33-39-50)61-40-46-15-2-5-20-54(46)56-22-9-11-25-59(56)61)49-36-30-44(31-37-49)53-19-7-8-24-58(53)62-41-47-16-3-6-21-55(47)57-23-10-12-26-60(57)62/h1-41H.
What are the key properties of N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?
N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 800.02 g/mol, XLogP of 17.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-naphthalen-1-ylphenyl)-4-(2-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 163547627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).