N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate

C41H36F6N3P — CID 159192362

IUPACN-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
SMILESCN1C=CC(=CC=C2CCC(C=Cc3cc[n+](C)c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C41H36N3.F6P/c1-42-29-27-31(37-17-9-11-19-39(37)42)21-23-33-25-26-34(24-22-32-28-30-43(2)40-20-12-10-18-38(32)40)41(33)44(35-13-5-3-6-14-35)36-15-7-4-8-16-36;1-7(2,3,4,5)6/h3-24,27-30H,25-26H2,1-2H3;/q+1;-1
InChIKeyOBRONUJVHCHGOP-UHFFFAOYSA-N
MW715.72 g/mol
LogP12.92
Rot. Bonds6

About N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate

N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate (PubChem CID 159192362) has the molecular formula C41H36F6N3P and a molecular weight of 715.72 g/mol. Its IUPAC name is N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate.

Molecular Properties

Compound NameN-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
PubChem CID159192362
Molecular FormulaC41H36F6N3P
Molecular Weight715.72 g/mol
Exact Mass715.26
IUPAC NameN-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
SMILESCN1C=CC(=CC=C2CCC(C=Cc3cc[n+](C)c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C41H36N3.F6P/c1-42-29-27-31(37-17-9-11-19-39(37)42)21-23-33-25-26-34(24-22-32-28-30-43(2)40-20-12-10-18-38(32)40)41(33)44(35-13-5-3-6-14-35)36-15-7-4-8-16-36;1-7(2,3,4,5)6/h3-24,27-30H,25-26H2,1-2H3;/q+1;-1
InChIKeyOBRONUJVHCHGOP-UHFFFAOYSA-N
XLogP12.92
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.72
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
CID 44669393
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
CID 171517560
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59171305
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
CID 175860044
N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 76652688
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate?
The IUPAC name of N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate (CID 159192362) is N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate.
What is the SMILES notation for N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate?
The canonical SMILES for N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate is CN1C=CC(=CC=C2CCC(C=Cc3cc[n+](C)c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate?
The InChIKey is OBRONUJVHCHGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N3.F6P/c1-42-29-27-31(37-17-9-11-19-39(37)42)21-23-33-25-26-34(24-22-32-28-30-43(2)40-20-12-10-18-38(32)40)41(33)44(35-13-5-3-6-14-35)36-15-7-4-8-16-36;1-7(2,3,4,5)6/h3-24,27-30H,25-26H2,1-2H3;/q+1;-1.
What are the key properties of N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate?
N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate has a molecular weight of 715.72 g/mol, XLogP of 12.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate is sourced from PubChem (CID 159192362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).