N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

C56H39N — CID 167264768

IUPACN-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4-c4ccccc4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C56H39N/c1-4-16-40(17-5-1)41-28-32-46(33-29-41)57(47-34-30-44(31-35-47)55-38-45-22-10-11-24-50(45)52-26-14-15-27-53(52)55)48-36-37-54(56(39-48)43-20-8-3-9-21-43)51-25-13-12-23-49(51)42-18-6-2-7-19-42/h1-39H
InChIKeyMVLVUQBDMDIKJM-UHFFFAOYSA-N
MW725.94 g/mol
LogP15.80
Rot. Bonds8

About N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline

N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 167264768) has the molecular formula C56H39N and a molecular weight of 725.94 g/mol. Its IUPAC name is N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID167264768
Molecular FormulaC56H39N
Molecular Weight725.94 g/mol
Exact Mass725.31
IUPAC NameN-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4-c4ccccc4)c(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C56H39N/c1-4-16-40(17-5-1)41-28-32-46(33-29-41)57(47-34-30-44(31-35-47)55-38-45-22-10-11-24-50(45)52-26-14-15-27-53(52)55)48-36-37-54(56(39-48)43-20-8-3-9-21-43)51-25-13-12-23-49(51)42-18-6-2-7-19-42/h1-39H
InChIKeyMVLVUQBDMDIKJM-UHFFFAOYSA-N
XLogP15.80
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.94
LogP ≤ 515.80
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

3-phenanthren-9-yl-N,N,4-tris(4-phenylphenyl)aniline
CID 170054845
N-(4-naphthalen-1-ylphenyl)-3,4-di(phenanthren-9-yl)-N-(4-phenylphenyl)aniline
CID 170054592
N-[4-(2,5-diphenylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)phenanthren-2-amine
CID 167297488
N-[4-(2-phenanthren-9-ylphenyl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 166742019
3-(3,4-diphenylphenyl)-N-(4-phenanthren-9-ylphenyl)-N-phenylaniline
CID 164832159
N,N-bis(3-phenanthren-9-ylphenyl)-3,4-diphenylaniline
CID 142614676
N-[4-(4-phenanthren-9-yl-3-phenylphenyl)phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 167003698
3-phenanthren-9-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 142614555
N-(3,4-diphenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177081043
N-(4-naphthalen-1-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-[2-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 172501733
N-(3,4-diphenylphenyl)-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-3-amine
CID 177080967
N-(4-naphthalen-1-ylphenyl)-3-phenyl-N,4-bis(4-phenylphenyl)aniline
CID 121477367

Frequently Asked Questions

What is the IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 167264768) is N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc(-c4ccccc4-c4ccccc4)c(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is MVLVUQBDMDIKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N/c1-4-16-40(17-5-1)41-28-32-46(33-29-41)57(47-34-30-44(31-35-47)55-38-45-22-10-11-24-50(45)52-26-14-15-27-53(52)55)48-36-37-54(56(39-48)43-20-8-3-9-21-43)51-25-13-12-23-49(51)42-18-6-2-7-19-42/h1-39H.
What are the key properties of N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline?
N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 725.94 g/mol, XLogP of 15.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenanthren-9-ylphenyl)-3-phenyl-4-(2-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 167264768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).