N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine

C58H40N2 — CID 118516667

IUPACN,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
SMILESc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c45)cc1
InChIInChI=1S/C58H40N2/c1-7-19-41(20-8-1)53-39-54(43-31-33-48(34-32-43)59(44-23-11-3-12-24-44)45-25-13-4-14-26-45)49-35-36-51-55(42-21-9-2-10-22-42)40-56(52-38-37-50(53)57(49)58(51)52)60(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H
InChIKeyGNEPQOSBCVPRFM-UHFFFAOYSA-N
MW764.97 g/mol
LogP16.52
Rot. Bonds9

About N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine

N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine (PubChem CID 118516667) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine.

Molecular Properties

Compound NameN,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
PubChem CID118516667
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC NameN,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
SMILESc1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c45)cc1
InChIInChI=1S/C58H40N2/c1-7-19-41(20-8-1)53-39-54(43-31-33-48(34-32-43)59(44-23-11-3-12-24-44)45-25-13-4-14-26-45)49-35-36-51-55(42-21-9-2-10-22-42)40-56(52-38-37-50(53)57(49)58(51)52)60(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H
InChIKeyGNEPQOSBCVPRFM-UHFFFAOYSA-N
XLogP16.52
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 516.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(4-methylphenyl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323056
1-N,6-N-dinaphthalen-2-yl-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58323098
3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
CID 118516665
3,8-diphenyl-1-N,6-N-bis(4-phenylphenyl)-1-N,6-N-bis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383859
4-[4,5-diphenyl-2-[4-(N-phenylanilino)phenyl]phenyl]-N,N-diphenylaniline
CID 58943769
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
1-phenyl-3,6,8-tris(4-phenylphenyl)pyrene
CID 59391253
N,N-bis(3,5-dimethylphenyl)-6-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)-2-methylphenyl]-3,8-diphenylpyren-1-amine
CID 118516681
1-N,3-N,4,6-tetraphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 118603843
deuteride;1,3,6,8-tetraphenylpyrene
CID 159757384
4-phenyl-1-N,1-N,3-N,3-N,6-pentakis(4-phenylphenyl)benzene-1,3-diamine
CID 118603870
1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 162003891

Frequently Asked Questions

What is the IUPAC name of N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?
The IUPAC name of N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine (CID 118516667) is N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine.
What is the SMILES notation for N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?
The canonical SMILES for N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine is c1ccc(-c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4c(-c5ccccc5)cc(N(c5ccccc5)c5ccccc5)c5ccc2c3c45)cc1.
What is the InChIKey of N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?
The InChIKey is GNEPQOSBCVPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-7-19-41(20-8-1)53-39-54(43-31-33-48(34-32-43)59(44-23-11-3-12-24-44)45-25-13-4-14-26-45)49-35-36-51-55(42-21-9-2-10-22-42)40-56(52-38-37-50(53)57(49)58(51)52)60(46-27-15-5-16-28-46)47-29-17-6-18-30-47/h1-40H.
What are the key properties of N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?
N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine has a molecular weight of 764.97 g/mol, XLogP of 16.52, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,3,8-tetraphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine is sourced from PubChem (CID 118516667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).