2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole

C42H26N4 — CID 87410342

IUPAC2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole
SMILESc1ccc(-c2cccc(-c3nc4c(ccc5c6ccccc6ccc54)[nH]3)c2-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1
InChIInChI=1S/C42H26N4/c1-2-9-25(10-3-1)30-15-8-16-35(41-43-36-23-21-31-28-13-6-4-11-26(28)17-19-33(31)39(36)45-41)38(30)42-44-37-24-22-32-29-14-7-5-12-27(29)18-20-34(32)40(37)46-42/h1-24H,(H,43,45)(H,44,46)
InChIKeyFYTJYFRCRZZSKY-UHFFFAOYSA-N
MW586.70 g/mol
LogP11.05
Rot. Bonds3

About 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole

2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole (PubChem CID 87410342) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole.

Molecular Properties

Compound Name2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole
PubChem CID87410342
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole
SMILESc1ccc(-c2cccc(-c3nc4c(ccc5c6ccccc6ccc54)[nH]3)c2-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1
InChIInChI=1S/C42H26N4/c1-2-9-25(10-3-1)30-15-8-16-35(41-43-36-23-21-31-28-13-6-4-11-26(28)17-19-33(31)39(36)45-41)38(30)42-44-37-24-22-32-29-14-7-5-12-27(29)18-20-34(32)40(37)46-42/h1-24H,(H,43,45)(H,44,46)
InChIKeyFYTJYFRCRZZSKY-UHFFFAOYSA-N
XLogP11.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-naphtho[2,1-e]benzimidazol-2-yl)aniline
CID 154631953
4-phenyl-2-(4-phenylbenzo[a]anthracen-7-yl)-1H-benzimidazole
CID 87464611
2-(triazin-4-yl)-1H-naphtho[2,1-e]benzimidazole
CID 156701775
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
1-phenylphenanthrene;pyrazine
CID 175377735
2,4-diphenyl-6-picen-4-yl-1,3,5-triazine
CID 167087403
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021
2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-1,1,2,2-tetraphenylethyl]-1H-naphtho[2,1-e]benzimidazole
CID 175709970
2-phenanthren-1-yl-5-phenyl-1H-imidazole
CID 174638740
2-naphthalen-1-yl-1-(2-phenylphenyl)phenanthrene
CID 166133941
1,2-dinaphthalen-1-yl-3-phenylchrysene
CID 166134369

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole?
The IUPAC name of 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole (CID 87410342) is 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole.
What is the SMILES notation for 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole?
The canonical SMILES for 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole is c1ccc(-c2cccc(-c3nc4c(ccc5c6ccccc6ccc54)[nH]3)c2-c2nc3c(ccc4c5ccccc5ccc43)[nH]2)cc1.
What is the InChIKey of 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole?
The InChIKey is FYTJYFRCRZZSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c1-2-9-25(10-3-1)30-15-8-16-35(41-43-36-23-21-31-28-13-6-4-11-26(28)17-19-33(31)39(36)45-41)38(30)42-44-37-24-22-32-29-14-7-5-12-27(29)18-20-34(32)40(37)46-42/h1-24H,(H,43,45)(H,44,46).
What are the key properties of 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole?
2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole has a molecular weight of 586.70 g/mol, XLogP of 11.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-naphtho[2,1-e]benzimidazol-2-yl)-3-phenylphenyl]-1H-naphtho[2,1-e]benzimidazole is sourced from PubChem (CID 87410342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).