4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline

C54H37N — CID 170140942

IUPAC4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C54H37N/c1-4-13-38(14-5-1)40-25-30-47(31-26-40)55(48-21-12-20-44(35-48)39-15-6-2-7-16-39)54-34-29-46(37-53(54)41-17-8-3-9-18-41)45-24-23-43-28-32-50-49-22-11-10-19-42(49)27-33-51(50)52(43)36-45/h1-37H
InChIKeyDKQLGDKWCGYTBX-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline

4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (PubChem CID 170140942) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.

Molecular Properties

Compound Name4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
PubChem CID170140942
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC Name4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)cc2)cc1
InChIInChI=1S/C54H37N/c1-4-13-38(14-5-1)40-25-30-47(31-26-40)55(48-21-12-20-44(35-48)39-15-6-2-7-16-39)54-34-29-46(37-53(54)41-17-8-3-9-18-41)45-24-23-43-28-32-50-49-22-11-10-19-42(49)27-33-51(50)52(43)36-45/h1-37H
InChIKeyDKQLGDKWCGYTBX-UHFFFAOYSA-N
XLogP15.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.90
LogP ≤ 515.28
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

4-chrysen-3-yl-N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-(3-phenylphenyl)aniline
CID 170140977
N-(4-chrysen-3-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170141031
N-(2,4-diphenylphenyl)-N-phenylphenanthren-1-amine
CID 118369404
4-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 170141564
4-chrysen-1-yl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170142135
N-[4-(4-chrysen-6-ylphenyl)phenyl]-N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 170141496
N-(4-chrysen-6-ylphenyl)-2-naphthalen-1-yl-N,4-diphenylaniline
CID 170140885
N-[2-(4-chrysen-3-yl-2-phenylphenyl)phenyl]-N-phenylphenanthren-3-amine
CID 170141651
N-[4-(4a,8a-dihydronaphthalen-2-yl)phenyl]-4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)aniline
CID 170675784
3-chrysen-3-yl-N-[3-(4-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 170141642
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(4-naphthalen-1-yl-2-phenylphenyl)phenanthren-2-amine
CID 167183092
3-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 142614449

Frequently Asked Questions

What is the IUPAC name of 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The IUPAC name of 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline (CID 170140942) is 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline.
What is the SMILES notation for 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The canonical SMILES for 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc5ccc6c7ccccc7ccc6c5c4)cc3-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
The InChIKey is DKQLGDKWCGYTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-4-13-38(14-5-1)40-25-30-47(31-26-40)55(48-21-12-20-44(35-48)39-15-6-2-7-16-39)54-34-29-46(37-53(54)41-17-8-3-9-18-41)45-24-23-43-28-32-50-49-22-11-10-19-42(49)27-33-51(50)52(43)36-45/h1-37H.
What are the key properties of 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline?
4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline has a molecular weight of 699.90 g/mol, XLogP of 15.28, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chrysen-3-yl-2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 170140942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).