2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol

C30H21N3O — CID 168730622

IUPAC2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
SMILESOc1ccccc1-c1cccc(-c2cccc(-n3[c-][n+](-c4ccccc4)c4ccccc43)n2)c1
InChIInChI=1S/C30H21N3O/c34-29-18-7-4-14-25(29)22-10-8-11-23(20-22)26-15-9-19-30(31-26)33-21-32(24-12-2-1-3-13-24)27-16-5-6-17-28(27)33/h1-20,34H
InChIKeyAFZGVVWZRRMBLZ-UHFFFAOYSA-N
MW439.52 g/mol
LogP6.14
Rot. Bonds4

About 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol

2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol (PubChem CID 168730622) has the molecular formula C30H21N3O and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol.

Molecular Properties

Compound Name2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
PubChem CID168730622
Molecular FormulaC30H21N3O
Molecular Weight439.52 g/mol
Exact Mass439.17
IUPAC Name2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
SMILESOc1ccccc1-c1cccc(-c2cccc(-n3[c-][n+](-c4ccccc4)c4ccccc43)n2)c1
InChIInChI=1S/C30H21N3O/c34-29-18-7-4-14-25(29)22-10-8-11-23(20-22)26-15-9-19-30(31-26)33-21-32(24-12-2-1-3-13-24)27-16-5-6-17-28(27)33/h1-20,34H
InChIKeyAFZGVVWZRRMBLZ-UHFFFAOYSA-N
XLogP6.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.14
H-Bond Donors ≤ 51
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

2-[6-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum(2+)
CID 168730623
2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum
CID 168730603
1-[4-[2-[3-[3-[3,5-bis[2-[4-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]phenyl]phenyl]-2-(4-pyrimidin-2-ylphenyl)phenyl]-5-[2-[4-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenyl]phenyl]phenyl]phenyl]phenyl]-3-phenyl-2H-benzimidazol-3-ium-2-ide
CID 153434586
CID 170521764
CID 170521764
2-[3-(6-pyridin-2-ylbenzimidazolo[1,2-a]benzimidazol-4-yl)phenyl]phenol
CID 164823466
2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol
CID 168730592
2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
CID 164729115
5-deuterio-2-[1-phenyl-4-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]phenol
CID 171424937
CID 164734053
CID 164734053
2-[3-[6-[diphenyl(pyridin-2-yl)methyl]-2-pyridinyl]phenyl]phenol
CID 140805992
3-[2-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole;3-[3-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole;3-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-9-(6-phenyl-2-pyridinyl)carbazole
CID 160598852
tricyclo[6.6.0.02,6]tetradeca-1,3,5,7,9,11,13-heptaene
CID 101119071

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol?
The IUPAC name of 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol (CID 168730622) is 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol.
What is the SMILES notation for 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol?
The canonical SMILES for 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol is Oc1ccccc1-c1cccc(-c2cccc(-n3[c-][n+](-c4ccccc4)c4ccccc43)n2)c1.
What is the InChIKey of 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol?
The InChIKey is AFZGVVWZRRMBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O/c34-29-18-7-4-14-25(29)22-10-8-11-23(20-22)26-15-9-19-30(31-26)33-21-32(24-12-2-1-3-13-24)27-16-5-6-17-28(27)33/h1-20,34H.
What are the key properties of 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol?
2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol has a molecular weight of 439.52 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol is sourced from PubChem (CID 168730622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).