2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline

C49H35N — CID 90454881

IUPAC2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline
SMILESCc1ccccc1-c1ccccc1Nc1cccc(-c2cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2)c1
InChIInChI=1S/C49H35N/c1-33-12-2-3-17-41(33)47-22-8-9-23-49(47)50-40-16-11-15-38(31-40)37-14-10-13-36(30-37)34-24-26-35(27-25-34)39-28-29-46-44-20-5-4-18-42(44)43-19-6-7-21-45(43)48(46)32-39/h2-32,50H,1H3
InChIKeyXBCKYRYKIDIQOB-UHFFFAOYSA-N
MW637.83 g/mol
LogP13.87
Rot. Bonds6

About 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline

2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline (PubChem CID 90454881) has the molecular formula C49H35N and a molecular weight of 637.83 g/mol. Its IUPAC name is 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline
PubChem CID90454881
Molecular FormulaC49H35N
Molecular Weight637.83 g/mol
Exact Mass637.28
IUPAC Name2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline
SMILESCc1ccccc1-c1ccccc1Nc1cccc(-c2cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2)c1
InChIInChI=1S/C49H35N/c1-33-12-2-3-17-41(33)47-22-8-9-23-49(47)50-40-16-11-15-38(31-40)37-14-10-13-36(30-37)34-24-26-35(27-25-34)39-28-29-46-44-20-5-4-18-42(44)43-19-6-7-21-45(43)48(46)32-39/h2-32,50H,1H3
InChIKeyXBCKYRYKIDIQOB-UHFFFAOYSA-N
XLogP13.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-methyl-3-(2-methylphenyl)phenyl]phenyl]triphenylene
CID 144803354
2-[3-[3-[2-[3-(4-methylphenyl)anilino]phenyl]phenyl]phenyl]-N-phenylaniline
CID 129054632
N-(3-phenylphenyl)-2-(4-phenylphenyl)aniline
CID 135167428
2-N,7-N-bis(2-phenylphenyl)triphenylene-2,7-diamine
CID 144681198
2,11-bis(4-methylphenyl)-6-phenyltriphenylene;2,6-bis[3-(3-phenylphenyl)phenyl]triphenylene;2,7-bis[2-(2-phenylphenyl)phenyl]triphenylene;2,11-bis[2-(3-phenylphenyl)phenyl]triphenylene;2,3,6,11-tetrakis(2-methylphenyl)-7,10-bis(2-methyl-4-phenylphenyl)triphenylene;2,6,10-tris(3-phenylphenyl)triphenylene
CID 160949121
2-[4-[3-(2-anilinophenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)aniline
CID 118534074
2-naphthalen-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 126709673
N-(3-naphthalen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 177069740
N-(3,5-diphenylphenyl)-2-phenyl-3-triphenylen-2-ylaniline;N-(3,5-diphenylphenyl)-2-phenyl-4-triphenylen-2-ylaniline;N-(3,5-diphenylphenyl)-2-phenyl-5-triphenylen-2-ylaniline
CID 163758352
2-[3-[4-(4-anilinophenyl)anilino]phenyl]-N-phenylaniline
CID 118176553
2-[2-methyl-4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]triphenylene
CID 123442810
2-phenyl-7-(3-phenylphenyl)triphenylene
CID 140787387

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline?
The IUPAC name of 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline (CID 90454881) is 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline.
What is the SMILES notation for 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline?
The canonical SMILES for 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline is Cc1ccccc1-c1ccccc1Nc1cccc(-c2cccc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c2)c1.
What is the InChIKey of 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline?
The InChIKey is XBCKYRYKIDIQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N/c1-33-12-2-3-17-41(33)47-22-8-9-23-49(47)50-40-16-11-15-38(31-40)37-14-10-13-36(30-37)34-24-26-35(27-25-34)39-28-29-46-44-20-5-4-18-42(44)43-19-6-7-21-45(43)48(46)32-39/h2-32,50H,1H3.
What are the key properties of 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline?
2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline has a molecular weight of 637.83 g/mol, XLogP of 13.87, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-N-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 90454881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).