N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline

C62H41N3 — CID 90224329

IUPACN-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cc(-c8ccncc8)cc(-c8ccncc8)c7)ccc7ccc4c5c76)cc3)c2)cc1
InChIInChI=1S/C62H41N3/c1-4-10-42(11-5-1)51-37-52(43-12-6-2-7-13-43)41-56(40-51)65(54-14-8-3-9-15-54)55-22-16-46(17-23-55)57-24-18-47-21-27-60-58(25-19-48-20-26-59(57)61(47)62(48)60)53-38-49(44-28-32-63-33-29-44)36-50(39-53)45-30-34-64-35-31-45/h1-41H
InChIKeyHSYSGQIKUXGMCQ-UHFFFAOYSA-N
MW828.03 g/mol
LogP16.85
Rot. Bonds9

About N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline

N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline (PubChem CID 90224329) has the molecular formula C62H41N3 and a molecular weight of 828.03 g/mol. Its IUPAC name is N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline.

Molecular Properties

Compound NameN-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline
PubChem CID90224329
Molecular FormulaC62H41N3
Molecular Weight828.03 g/mol
Exact Mass827.33
IUPAC NameN-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cc(-c8ccncc8)cc(-c8ccncc8)c7)ccc7ccc4c5c76)cc3)c2)cc1
InChIInChI=1S/C62H41N3/c1-4-10-42(11-5-1)51-37-52(43-12-6-2-7-13-43)41-56(40-51)65(54-14-8-3-9-15-54)55-22-16-46(17-23-55)57-24-18-47-21-27-60-58(25-19-48-20-26-59(57)61(47)62(48)60)53-38-49(44-28-32-63-33-29-44)36-50(39-53)45-30-34-64-35-31-45/h1-41H
InChIKeyHSYSGQIKUXGMCQ-UHFFFAOYSA-N
XLogP16.85
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.03
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline?
The IUPAC name of N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline (CID 90224329) is N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline.
What is the SMILES notation for N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline?
The canonical SMILES for N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline is c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccccc3)c3ccc(-c4ccc5ccc6c(-c7cc(-c8ccncc8)cc(-c8ccncc8)c7)ccc7ccc4c5c76)cc3)c2)cc1.
What is the InChIKey of N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline?
The InChIKey is HSYSGQIKUXGMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3/c1-4-10-42(11-5-1)51-37-52(43-12-6-2-7-13-43)41-56(40-51)65(54-14-8-3-9-15-54)55-22-16-46(17-23-55)57-24-18-47-21-27-60-58(25-19-48-20-26-59(57)61(47)62(48)60)53-38-49(44-28-32-63-33-29-44)36-50(39-53)45-30-34-64-35-31-45/h1-41H.
What are the key properties of N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline?
N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline has a molecular weight of 828.03 g/mol, XLogP of 16.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(3,5-dipyridin-4-ylphenyl)pyren-1-yl]phenyl]-N,3,5-triphenylaniline is sourced from PubChem (CID 90224329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).