N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline

C54H37N — CID 59308653

IUPACN,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2c2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C54H37N/c1-6-18-38(19-7-1)42-32-35-48-51(36-42)46-28-16-17-29-47(46)53-50(37-49(39-20-8-2-9-21-39)52(54(48)53)41-22-10-3-11-23-41)40-30-33-45(34-31-40)55(43-24-12-4-13-25-43)44-26-14-5-15-27-44/h1-37H
InChIKeyYMOMFHZVFORXER-UHFFFAOYSA-N
MW699.90 g/mol
LogP15.28
Rot. Bonds7

About N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline

N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline (PubChem CID 59308653) has the molecular formula C54H37N and a molecular weight of 699.90 g/mol. Its IUPAC name is N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
PubChem CID59308653
Molecular FormulaC54H37N
Molecular Weight699.90 g/mol
Exact Mass699.29
IUPAC NameN,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2c2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1
InChIInChI=1S/C54H37N/c1-6-18-38(19-7-1)42-32-35-48-51(36-42)46-28-16-17-29-47(46)53-50(37-49(39-20-8-2-9-21-39)52(54(48)53)41-22-10-3-11-23-41)40-30-33-45(34-31-40)55(43-24-12-4-13-25-43)44-26-14-5-15-27-44/h1-37H
InChIKeyYMOMFHZVFORXER-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-[8-(4-methylphenyl)-5,7-diphenyltriphenylen-2-yl]-N,N-diphenylaniline
CID 59308621
4-[7-naphthalen-2-yl-3-phenyl-4-[4-(N-phenylanilino)phenyl]triphenylen-1-yl]-N,N-diphenylaniline
CID 59307953
N-naphthalen-2-yl-N-[4-(2,4,10-triphenyltriphenylen-1-yl)phenyl]naphthalen-2-amine
CID 59308126
N-phenyl-N-[4-(3,4,7-triphenyltriphenylen-1-yl)phenyl]naphthalen-1-amine
CID 59307890
N-naphthalen-2-yl-N-phenyl-6-(5,6,8-triphenyltriphenylen-2-yl)naphthalen-2-amine
CID 59308800
4-(7-phenanthren-9-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308354
4-(10-naphthalen-1-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 59308329
N-[4-[4-[4-(dinaphthalen-2-ylamino)phenyl]-3,10-diphenyl-7-(10-phenylanthracen-9-yl)triphenylen-1-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 59307671
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-10-naphthalen-2-yl-3-phenyl-7-[4-(N-phenylanilino)phenyl]triphenylen-1-yl]phenyl]-N-(4-methylphenyl)aniline
CID 59307663
4-(7-naphthalen-1-yl-3,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline;4-(10-naphthalen-1-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline;4-(10-naphthalen-2-yl-2,4-diphenyltriphenylen-1-yl)-N,N-diphenylaniline
CID 161212019
N-phenanthren-9-yl-N-[4-(5,6,8-triphenyltriphenylen-2-yl)phenyl]phenanthren-9-amine;N-phenyl-N-[4-(5,6,8-triphenyltriphenylen-2-yl)phenyl]naphthalen-2-amine
CID 159285564
N-(4-tert-butylphenyl)-5,6,8-triphenyl-N-(3-phenylphenyl)triphenylen-2-amine
CID 59308138

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline?
The IUPAC name of N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline (CID 59308653) is N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline.
What is the SMILES notation for N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline?
The canonical SMILES for N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline is c1ccc(-c2ccc3c(c2)c2ccccc2c2c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc(-c4ccccc4)c(-c4ccccc4)c32)cc1.
What is the InChIKey of N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline?
The InChIKey is YMOMFHZVFORXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N/c1-6-18-38(19-7-1)42-32-35-48-51(36-42)46-28-16-17-29-47(46)53-50(37-49(39-20-8-2-9-21-39)52(54(48)53)41-22-10-3-11-23-41)40-30-33-45(34-31-40)55(43-24-12-4-13-25-43)44-26-14-5-15-27-44/h1-37H.
What are the key properties of N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline?
N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)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 N,N-diphenyl-4-(3,4,7-triphenyltriphenylen-1-yl)aniline is sourced from PubChem (CID 59308653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).