2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole

C38H25N3OS — CID 122503029

IUPAC2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole
SMILESO=S(c1ccccc1)c1cccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)c1
InChIInChI=1S/C38H25N3OS/c42-43(28-15-5-2-6-16-28)29-17-11-14-27(24-29)30-22-23-33(32-19-8-7-18-31(30)32)35-25-37(26-12-3-1-4-13-26)41-36-21-10-9-20-34(36)39-38(41)40-35/h1-25H
InChIKeyAJGYOANGNVYWRM-UHFFFAOYSA-N
MW571.71 g/mol
LogP9.20
Rot. Bonds5

About 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole

2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole (PubChem CID 122503029) has the molecular formula C38H25N3OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole
PubChem CID122503029
Molecular FormulaC38H25N3OS
Molecular Weight571.71 g/mol
Exact Mass571.17
IUPAC Name2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole
SMILESO=S(c1ccccc1)c1cccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)c1
InChIInChI=1S/C38H25N3OS/c42-43(28-15-5-2-6-16-28)29-17-11-14-27(24-29)30-22-23-33(32-19-8-7-18-31(30)32)35-25-37(26-12-3-1-4-13-26)41-36-21-10-9-20-34(36)39-38(41)40-35/h1-25H
InChIKeyAJGYOANGNVYWRM-UHFFFAOYSA-N
XLogP9.20
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502958
4-[4-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)naphthalen-1-yl]benzonitrile
CID 122504593
2-(4-naphthalen-1-ylphenyl)-4-phenylpyrimido[1,2-a]benzimidazole
CID 122502940
4-(4-phenanthren-9-ylphenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 122503004
4-(4-fluorophenyl)-2-phenylpyrimido[1,2-a]benzimidazole
CID 132502018
4-phenylpyrimido[1,2-a]benzimidazol-2-amine
CID 2825239
2-phenyl-4-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 132502019
4-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)pyrimido[1,2-a]benzimidazole
CID 122378727
9-phenyl-6-[10-(4-phenylpyrimido[1,2-a]benzimidazol-2-yl)anthracen-9-yl]carbazole-3-carbonitrile
CID 122502970
8-naphthalen-2-yl-2,4-diphenylpyrimido[1,2-a]benzimidazole
CID 122503020
2,4-bis(4-phenylnaphthalen-1-yl)quinoline
CID 146334508
5-(4-naphthalen-1-ylphenyl)benzimidazolo[1,2-a]quinazoline
CID 134222641

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole?
The IUPAC name of 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole (CID 122503029) is 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole.
What is the SMILES notation for 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole?
The canonical SMILES for 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole is O=S(c1ccccc1)c1cccc(-c2ccc(-c3cc(-c4ccccc4)n4c(n3)nc3ccccc34)c3ccccc23)c1.
What is the InChIKey of 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole?
The InChIKey is AJGYOANGNVYWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25N3OS/c42-43(28-15-5-2-6-16-28)29-17-11-14-27(24-29)30-22-23-33(32-19-8-7-18-31(30)32)35-25-37(26-12-3-1-4-13-26)41-36-21-10-9-20-34(36)39-38(41)40-35/h1-25H.
What are the key properties of 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole?
2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole has a molecular weight of 571.71 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(benzenesulfinyl)phenyl]naphthalen-1-yl]-4-phenylpyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 122503029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).