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

C43H39FN2 — CID 89342011

IUPACN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline
SMILESCC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4F)cc3)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C43H39FN2/c1-42(2,3)39-34-25-20-29-13-12-26-45-41(29)38(34)40(43(4,5)6)33-24-21-30(27-35(33)39)28-18-22-32(23-19-28)46(31-14-8-7-9-15-31)37-17-11-10-16-36(37)44/h7-27H,1-6H3
InChIKeyWXVZXVAUCCQVJC-UHFFFAOYSA-N
MW602.80 g/mol
LogP12.41
Rot. Bonds4

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

N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline (PubChem CID 89342011) has the molecular formula C43H39FN2 and a molecular weight of 602.80 g/mol. Its IUPAC name is N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline.

Molecular Properties

Compound NameN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline
PubChem CID89342011
Molecular FormulaC43H39FN2
Molecular Weight602.80 g/mol
Exact Mass602.31
IUPAC NameN-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline
SMILESCC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4F)cc3)ccc2c(C(C)(C)C)c2c1ccc1cccnc12
InChIInChI=1S/C43H39FN2/c1-42(2,3)39-34-25-20-29-13-12-26-45-41(29)38(34)40(43(4,5)6)33-24-21-30(27-35(33)39)28-18-22-32(23-19-28)46(31-14-8-7-9-15-31)37-17-11-10-16-36(37)44/h7-27H,1-6H3
InChIKeyWXVZXVAUCCQVJC-UHFFFAOYSA-N
XLogP12.41
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 512.41
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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Related Compounds

Benzo(F)Quinoline
CID 6796
DIBENZ(a,h)ACRIDINE
CID 9183
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Benzo(h)quinoline
CID 9191
Dibenz(a,c)acridine
CID 9165
Quinoprazine
CID 159481
Dibenzo(f,h)quinoxaline
CID 252644
Benzene-1,4-diamine, N-(benzo(g)quinolin-4-yl)-N'-(propan-2-yl)-
CID 182785
Quinolinium, 4-(p-dimethylaminostyryl)-1-methyl-
CID 1405133
1-Methyl-4-P-dimethylamino-styryl-quinolinium-iodide
CID 12605846
Naphtho[2,3-h]quinoline
CID 6774
Thebenidine
CID 9133

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-phenylaniline?
The IUPAC name of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline (CID 89342011) is N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline.
What is the SMILES notation for N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline?
The canonical SMILES for N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline is CC(C)(C)c1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4F)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-phenylaniline?
The InChIKey is WXVZXVAUCCQVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FN2/c1-42(2,3)39-34-25-20-29-13-12-26-45-41(29)38(34)40(43(4,5)6)33-24-21-30(27-35(33)39)28-18-22-32(23-19-28)46(31-14-8-7-9-15-31)37-17-11-10-16-36(37)44/h7-27H,1-6H3.
What are the key properties of N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline?
N-[4-(7,12-ditert-butylnaphtho[3,2-h]quinolin-9-yl)phenyl]-2-fluoro-N-phenylaniline has a molecular weight of 602.80 g/mol, XLogP of 12.41, 4 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-phenylaniline is sourced from PubChem (CID 89342011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).