1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine

C27H21N3O — CID 140871030

IUPAC1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine
SMILESCn1ccc(-c2ccc(-c3ccccc3)cc2)c/c1=[N+]1/[C-]=C(Oc2ccccn2)C=C1
InChIInChI=1S/C27H21N3O/c1-29-17-14-24(23-12-10-22(11-13-23)21-7-3-2-4-8-21)19-27(29)30-18-15-25(20-30)31-26-9-5-6-16-28-26/h2-19H,1H3
InChIKeyBERJYKGWBGPJIL-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.78
Rot. Bonds4

About 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine

1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine (PubChem CID 140871030) has the molecular formula C27H21N3O and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine.

Molecular Properties

Compound Name1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine
PubChem CID140871030
Molecular FormulaC27H21N3O
Molecular Weight403.49 g/mol
Exact Mass403.17
IUPAC Name1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine
SMILESCn1ccc(-c2ccc(-c3ccccc3)cc2)c/c1=[N+]1/[C-]=C(Oc2ccccn2)C=C1
InChIInChI=1S/C27H21N3O/c1-29-17-14-24(23-12-10-22(11-13-23)21-7-3-2-4-8-21)19-27(29)30-18-15-25(20-30)31-26-9-5-6-16-28-26/h2-19H,1H3
InChIKeyBERJYKGWBGPJIL-UHFFFAOYSA-N
XLogP4.78
TPSA30.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(chloroplatinum(1+));4-(2,6-dimethyl-4-phenylphenyl)-1-methyl-2-(2-pyridin-2-yloxy-3H-thiophen-3-id-4-yl)pyridin-1-ium;9-(1-methylbenzimidazol-2-yl)-2-[1-methyl-4-(4-phenylphenyl)pyridin-1-ium-2-yl]-1H-carbazol-1-ide;1-methyl-4-(4-phenylphenyl)-2-(2-pyridin-2-yloxy-3H-furan-3-id-4-yl)pyridin-1-ium;1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine
CID 158948616
2-(2-chloro-4-phenylphenoxy)pyridine
CID 141486105
4-(4-phenylphenyl)-2-(3-pyridin-2-yloxypyrrol-1-yl)pyridine
CID 140818882
1-methyl-6-phenylbenzimidazole
CID 135028518
ethane;2-phenoxypyridine
CID 90835857
2-[3-[4-(4-phenylphenyl)-1H-pyrrol-2-yl]phenoxy]pyridine
CID 140818851
5-(4-phenylphenyl)-2-(3-pyridin-2-yloxyphenyl)-1,3-oxazole
CID 140818796
4,6-dimethoxy-2-pyridin-2-yloxypyrimidine
CID 91802250
2-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenoxy]pyridine;platinum
CID 158881190
2-[3-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenoxy]phenoxy]pyridine
CID 140803188
9-phenyl-3-[6-(3-pyridin-2-yloxyphenyl)-3-pyridinyl]carbazole
CID 140818788
2-[3-[4-[4-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]pyridine
CID 171461302

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine?
The IUPAC name of 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine (CID 140871030) is 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine.
What is the SMILES notation for 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine?
The canonical SMILES for 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine is Cn1ccc(-c2ccc(-c3ccccc3)cc2)c/c1=[N+]1/[C-]=C(Oc2ccccn2)C=C1.
What is the InChIKey of 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine?
The InChIKey is BERJYKGWBGPJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O/c1-29-17-14-24(23-12-10-22(11-13-23)21-7-3-2-4-8-21)19-27(29)30-18-15-25(20-30)31-26-9-5-6-16-28-26/h2-19H,1H3.
What are the key properties of 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine?
1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine has a molecular weight of 403.49 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-phenylphenyl)-2-(3-pyridin-2-yloxy-2H-pyrrol-1-ium-2-id-1-ylidene)pyridine is sourced from PubChem (CID 140871030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).