4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole

C36H23N3 — CID 122503004

IUPAC4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C36H23N3/c1-2-10-25(11-3-1)33-23-35(39-34-17-9-8-16-32(34)37-36(39)38-33)26-20-18-24(19-21-26)31-22-27-12-4-5-13-28(27)29-14-6-7-15-30(29)31/h1-23H
InChIKeyOAGIIGBZOFBPCO-UHFFFAOYSA-N
MW497.60 g/mol
LogP9.19
Rot. Bonds3

About 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole

4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole (PubChem CID 122503004) has the molecular formula C36H23N3 and a molecular weight of 497.60 g/mol. Its IUPAC name is 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
PubChem CID122503004
Molecular FormulaC36H23N3
Molecular Weight497.60 g/mol
Exact Mass497.19
IUPAC Name4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n3c(n2)nc2ccccc23)cc1
InChIInChI=1S/C36H23N3/c1-2-10-25(11-3-1)33-23-35(39-34-17-9-8-16-32(34)37-36(39)38-33)26-20-18-24(19-21-26)31-22-27-12-4-5-13-28(27)29-14-6-7-15-30(29)31/h1-23H
InChIKeyOAGIIGBZOFBPCO-UHFFFAOYSA-N
XLogP9.19
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502940
4-(4-fluorophenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 132502018
2-(3-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502958
8-naphthalen-2-yl-2,4-diphenylpyrimido[1,2-a]benzimidazole
CID 122503020
4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
CID 122504593
2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 132502019
2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole
CID 122503029
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 122502970
11-phenanthren-9-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037741
2-[2-phenanthren-9-yl-6-(4-phenylphenyl)pyrimidin-4-yl]-1-phenylbenzimidazole
CID 167156845
9-[4-[2-(4-carbazol-9-ylphenyl)quinolin-4-yl]phenyl]carbazole
CID 90272257
4-[3-(2,6-diphenyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-2,6-diphenylpyridine
CID 59428688

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole?
The IUPAC name of 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole (CID 122503004) is 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole?
The canonical SMILES for 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole is c1ccc(-c2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)n3c(n2)nc2ccccc23)cc1.
What is the InChIKey of 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole?
The InChIKey is OAGIIGBZOFBPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N3/c1-2-10-25(11-3-1)33-23-35(39-34-17-9-8-16-32(34)37-36(39)38-33)26-20-18-24(19-21-26)31-22-27-12-4-5-13-28(27)29-14-6-7-15-30(29)31/h1-23H.
What are the key properties of 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole?
4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole has a molecular weight of 497.60 g/mol, XLogP of 9.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 122503004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).