1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium

C45H30F2N4+2 — CID 58090772

IUPAC1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium
SMILESFc1cc(C2(c3ccc(-[n+]4ccc(-c5ccncc5)cc4)c(F)c3)c3ccccc3-c3ccccc32)ccc1-[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C45H30F2N4/c46-41-29-35(9-11-43(41)50-25-17-33(18-26-50)31-13-21-48-22-14-31)45(39-7-3-1-5-37(39)38-6-2-4-8-40(38)45)36-10-12-44(42(47)30-36)51-27-19-34(20-28-51)32-15-23-49-24-16-32/h1-30H/q+2
InChIKeyCYCBFGNVRLVLEP-UHFFFAOYSA-N
MW664.76 g/mol
LogP9.01
Rot. Bonds6

About 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium

1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium (PubChem CID 58090772) has the molecular formula C45H30F2N4+2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium.

Molecular Properties

Compound Name1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium
PubChem CID58090772
Molecular FormulaC45H30F2N4+2
Molecular Weight664.76 g/mol
Exact Mass664.24
IUPAC Name1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium
SMILESFc1cc(C2(c3ccc(-[n+]4ccc(-c5ccncc5)cc4)c(F)c3)c3ccccc3-c3ccccc32)ccc1-[n+]1ccc(-c2ccncc2)cc1
InChIInChI=1S/C45H30F2N4/c46-41-29-35(9-11-43(41)50-25-17-33(18-26-50)31-13-21-48-22-14-31)45(39-7-3-1-5-37(39)38-6-2-4-8-40(38)45)36-10-12-44(42(47)30-36)51-27-19-34(20-28-51)32-15-23-49-24-16-32/h1-30H/q+2
InChIKeyCYCBFGNVRLVLEP-UHFFFAOYSA-N
XLogP9.01
TPSA33.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium with MolForge

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Related Compounds

5,5-Bis[(2-fluoro-4-pyridinyl)methyl]indeno[1,2-b]pyridine
CID 10810126
5-[(2-Fluoro-4-pyridinyl)methyl]-5-(pyridin-4-ylmethyl)indeno[1,2-b]pyridine
CID 10546928
Tetrakis(2-(2,4-difluorophenyl)pyridine);bis(iridium);dichloride
CID 170996857
3-Fluoren-9-ylidenemethyl-pyridine
CID 139138079
4,4',4''-(Nitrilotris(benzene-4,1-diyl))tris(1-ethylpyridin-1-ium) iodide
CID 146672916
4-(4-fluorophenyl)-N-[4-(4-fluorophenyl)phenyl]-N-(4-pyridin-4-ylphenyl)aniline
CID 102430683
4-(4-fluorophenyl)-N,N-bis(4-pyridin-4-ylphenyl)aniline
CID 102430684
B4PyMFB
CID 122209952
4-(4-fluorophenyl)-N-[4-(4-fluorophenyl)phenyl]-N-(4-pyridin-3-ylphenyl)aniline
CID 139260997
4-(4-fluorophenyl)-N,N-bis(4-pyridin-3-ylphenyl)aniline
CID 139260998
4-(4-fluorophenyl)-N-(4-pyridin-3-ylphenyl)-N-(4-pyridin-4-ylphenyl)aniline
CID 139260999
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium?
The IUPAC name of 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium (CID 58090772) is 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium.
What is the SMILES notation for 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium?
The canonical SMILES for 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium is Fc1cc(C2(c3ccc(-[n+]4ccc(-c5ccncc5)cc4)c(F)c3)c3ccccc3-c3ccccc32)ccc1-[n+]1ccc(-c2ccncc2)cc1.
What is the InChIKey of 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium?
The InChIKey is CYCBFGNVRLVLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30F2N4/c46-41-29-35(9-11-43(41)50-25-17-33(18-26-50)31-13-21-48-22-14-31)45(39-7-3-1-5-37(39)38-6-2-4-8-40(38)45)36-10-12-44(42(47)30-36)51-27-19-34(20-28-51)32-15-23-49-24-16-32/h1-30H/q+2.
What are the key properties of 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium?
1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium has a molecular weight of 664.76 g/mol, XLogP of 9.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[9-[3-fluoro-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]fluoren-9-yl]phenyl]-4-pyridin-4-ylpyridin-1-ium is sourced from PubChem (CID 58090772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).