N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

C52H35N — CID 155304054

IUPACN-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C52H35N/c1-2-10-36(11-3-1)37-20-27-44(28-21-37)53(45-29-22-38(23-30-45)41-26-33-49-43(34-41)19-18-39-12-4-6-14-47(39)49)46-31-24-40(25-32-46)52-35-42-13-5-7-15-48(42)50-16-8-9-17-51(50)52/h1-35H
InChIKeyZNWGGPJSLRKMFQ-UHFFFAOYSA-N
MW673.86 g/mol
LogP14.77
Rot. Bonds6

About N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline

N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (PubChem CID 155304054) has the molecular formula C52H35N and a molecular weight of 673.86 g/mol. Its IUPAC name is N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.

Molecular Properties

Compound NameN-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
PubChem CID155304054
Molecular FormulaC52H35N
Molecular Weight673.86 g/mol
Exact Mass673.28
IUPAC NameN-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1
InChIInChI=1S/C52H35N/c1-2-10-36(11-3-1)37-20-27-44(28-21-37)53(45-29-22-38(23-30-45)41-26-33-49-43(34-41)19-18-39-12-4-6-14-47(39)49)46-31-24-40(25-32-46)52-35-42-13-5-7-15-48(42)50-16-8-9-17-51(50)52/h1-35H
InChIKeyZNWGGPJSLRKMFQ-UHFFFAOYSA-N
XLogP14.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.86
LogP ≤ 514.77
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-(3-chrysen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-3-phenylaniline
CID 170141257
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N-(4-chrysen-2-ylphenyl)-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
CID 170675871
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
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-[4-(4-naphthalen-2-yl-3-phenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 167003685
N,N-bis(4-phenylphenyl)chrysen-2-amine
CID 164748030
N-(4-chrysen-3-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 170135838
N,N-bis(4-phenanthren-2-ylphenyl)-4-(4-phenylphenyl)aniline;N-(4-naphthalen-2-ylphenyl)-4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)aniline;4-phenanthren-2-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 163719367

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The IUPAC name of N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline (CID 155304054) is N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline.
What is the SMILES notation for N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The canonical SMILES for N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
The InChIKey is ZNWGGPJSLRKMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N/c1-2-10-36(11-3-1)37-20-27-44(28-21-37)53(45-29-22-38(23-30-45)41-26-33-49-43(34-41)19-18-39-12-4-6-14-47(39)49)46-31-24-40(25-32-46)52-35-42-13-5-7-15-48(42)50-16-8-9-17-51(50)52/h1-35H.
What are the key properties of N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline?
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline has a molecular weight of 673.86 g/mol, XLogP of 14.77, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline is sourced from PubChem (CID 155304054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).