4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline

C32H24N6O2 — CID 3098465

IUPAC4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(Oc4ccc(Oc5ccc6nc(-c7ccc(N)cc7)[nH]c6c5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C32H24N6O2/c33-21-5-1-19(2-6-21)31-35-27-15-13-25(17-29(27)37-31)39-23-9-11-24(12-10-23)40-26-14-16-28-30(18-26)38-32(36-28)20-3-7-22(34)8-4-20/h1-18H,33-34H2,(H,35,37)(H,36,38)
InChIKeyLDGHXXCRHWODHH-UHFFFAOYSA-N
MW524.58 g/mol
LogP7.52
Rot. Bonds6

About 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline

4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline (PubChem CID 3098465) has the molecular formula C32H24N6O2 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline
PubChem CID3098465
Molecular FormulaC32H24N6O2
Molecular Weight524.58 g/mol
Exact Mass524.20
IUPAC Name4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline
SMILESNc1ccc(-c2nc3ccc(Oc4ccc(Oc5ccc6nc(-c7ccc(N)cc7)[nH]c6c5)cc4)cc3[nH]2)cc1
InChIInChI=1S/C32H24N6O2/c33-21-5-1-19(2-6-21)31-35-27-15-13-25(17-29(27)37-31)39-23-9-11-24(12-10-23)40-26-14-16-28-30(18-26)38-32(36-28)20-3-7-22(34)8-4-20/h1-18H,33-34H2,(H,35,37)(H,36,38)
InChIKeyLDGHXXCRHWODHH-UHFFFAOYSA-N
XLogP7.52
TPSA127.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 57.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Raf265
CID 11656518
[3-(4-{2'-[4-(3-Dimethylamino-propoxy)-phenyl]-3h,3'h-[5,5']bibenzoimidazolyl-2-yl}-phenoxy)-propyl]-dimethyl-amine
CID 1946
6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9817808
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-ol
CID 9839919
methyl N-[6-(4-{[(3-ethylphenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10160775
2-amino-5-(4-((2-fluoro-5-(trifluoromethyl)phenyl)aminocarbonylamino)phenoxy)-1H-benzimidazole
CID 10275349
2-(4-(4-Carbamimidoylphenoxy)phenyl)-1H-benzo[D]imidazole-6-carboximidamide
CID 456167
5-methoxy-2-phenyl-1H-benzimidazole
CID 745079
1-(2,3-Dibenzimidazol-2-ylpropyl)-2-methoxybenzene
CID 2907920
Carbamic acid, (oxybis(1H-benzimidazole-5,2-diyl))bis-, dimethyl ester
CID 399813
2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 122193001

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline?
The IUPAC name of 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline (CID 3098465) is 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline?
The canonical SMILES for 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline is Nc1ccc(-c2nc3ccc(Oc4ccc(Oc5ccc6nc(-c7ccc(N)cc7)[nH]c6c5)cc4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline?
The InChIKey is LDGHXXCRHWODHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N6O2/c33-21-5-1-19(2-6-21)31-35-27-15-13-25(17-29(27)37-31)39-23-9-11-24(12-10-23)40-26-14-16-28-30(18-26)38-32(36-28)20-3-7-22(34)8-4-20/h1-18H,33-34H2,(H,35,37)(H,36,38).
What are the key properties of 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline?
4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline has a molecular weight of 524.58 g/mol, XLogP of 7.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[2-(4-aminophenyl)-3H-benzimidazol-5-yl]oxy]phenoxy]-1H-benzimidazol-2-yl]aniline is sourced from PubChem (CID 3098465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).