N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline

C55H47FN2 — CID 89342021

IUPACN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline
SMILESCC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C55H47FN2/c1-54(2,3)50-45-31-26-39-21-16-32-57-52(39)49(45)51(55(4,5)6)44-30-27-40(33-47(44)50)37-24-28-43(29-25-37)58(42-22-14-9-15-23-42)53-46(38-19-12-8-13-20-38)34-41(35-48(53)56)36-17-10-7-11-18-36/h7-35H,1-6H3
InChIKeyYOPWROKWXGGISN-UHFFFAOYSA-N
MW754.99 g/mol
LogP15.75
Rot. Bonds6

About N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline

N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline (PubChem CID 89342021) has the molecular formula C55H47FN2 and a molecular weight of 754.99 g/mol. Its IUPAC name is N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline.

Molecular Properties

Compound NameN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline
PubChem CID89342021
Molecular FormulaC55H47FN2
Molecular Weight754.99 g/mol
Exact Mass754.37
IUPAC NameN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline
SMILESCC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C55H47FN2/c1-54(2,3)50-45-31-26-39-21-16-32-57-52(39)49(45)51(55(4,5)6)44-30-27-40(33-47(44)50)37-24-28-43(29-25-37)58(42-22-14-9-15-23-42)53-46(38-19-12-8-13-20-38)34-41(35-48(53)56)36-17-10-7-11-18-36/h7-35H,1-6H3
InChIKeyYOPWROKWXGGISN-UHFFFAOYSA-N
XLogP15.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.99
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline?
The IUPAC name of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline (CID 89342021) is N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline.
What is the SMILES notation for N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline?
The canonical SMILES for N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline is CC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3)ccc2c(C(C)(C)C)c2c1ccc1cccnc12.
What is the InChIKey of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline?
The InChIKey is YOPWROKWXGGISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47FN2/c1-54(2,3)50-45-31-26-39-21-16-32-57-52(39)49(45)51(55(4,5)6)44-30-27-40(33-47(44)50)37-24-28-43(29-25-37)58(42-22-14-9-15-23-42)53-46(38-19-12-8-13-20-38)34-41(35-48(53)56)36-17-10-7-11-18-36/h7-35H,1-6H3.
What are the key properties of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline?
N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline has a molecular weight of 754.99 g/mol, XLogP of 15.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N,4,6-triphenylaniline is sourced from PubChem (CID 89342021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).