1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

C29H24N2+2 — CID 102138049

IUPAC1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H24N2/c1-30-19-15-27(16-20-30)28-17-21-31(22-18-28)29-13-11-26(12-14-29)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-22H,1H3/q+2
InChIKeyCTNVYBHQCYTDJP-UHFFFAOYSA-N
MW400.53 g/mol
LogP5.79
Rot. Bonds4

About 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 102138049) has the molecular formula C29H24N2+2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
PubChem CID102138049
Molecular FormulaC29H24N2+2
Molecular Weight400.53 g/mol
Exact Mass400.19
IUPAC Name1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
SMILESC[n+]1ccc(-c2cc[n+](-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C29H24N2/c1-30-19-15-27(16-20-30)28-17-21-31(22-18-28)29-13-11-26(12-14-29)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-22H,1H3/q+2
InChIKeyCTNVYBHQCYTDJP-UHFFFAOYSA-N
XLogP5.79
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[4-(1-methylpyridin-1-ium-4-yl)phenyl]-4-phenylaniline
CID 177045461
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
1-(3-phenylphenyl)-4-[1-(3-phenylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 59650412
1-(4-methylphenyl)-4-[1-(4-methylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium diperchlorate
CID 71406463
1-phenyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium
CID 71338558
4-(4-chlorophenyl)-1-methylpyridin-1-ium
CID 24799632
4-[4-[1-(4-carboxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]benzoic acid;5-[4-[1-(5-hydroxynaphthalen-1-yl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]naphthalen-1-ol;4-[4-[1-(4-hydroxyphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenol;1-methyl-4-(1-phenylpyridin-1-ium-4-yl)pyridin-1-ium
CID 161182910
3,6-bis[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]pyridazine
CID 100924628
3-(4-phenylphenyl)-1H-imidazol-3-ium
CID 139140344
phenyl-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methanone
CID 91271987
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275
1,4-diphenylbenzene;1-phenyl-4-(4-phenylphenyl)benzene
CID 162098364

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 102138049) is 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is C[n+]1ccc(-c2cc[n+](-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
The InChIKey is CTNVYBHQCYTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2/c1-30-19-15-27(16-20-30)28-17-21-31(22-18-28)29-13-11-26(12-14-29)25-9-7-24(8-10-25)23-5-3-2-4-6-23/h2-22H,1H3/q+2.
What are the key properties of 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium?
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 400.53 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 102138049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).