2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine

C27H18N5O3+ — CID 175945846

IUPAC2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2oc(-[n+]3c(-c4ccc(-c5nc6ccc(N)cc6o5)cc4)oc4ccccc43)nc2c1
InChIInChI=1S/C27H17N5O3/c28-17-10-12-22-20(13-17)31-27(35-22)32-21-3-1-2-4-23(21)34-26(32)16-7-5-15(6-8-16)25-30-19-11-9-18(29)14-24(19)33-25/h1-14,29H,28H2/p+1
InChIKeyDRYBVQCAGSAWJE-UHFFFAOYSA-O
MW460.47 g/mol
LogP5.49
Rot. Bonds3

About 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine

2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine (PubChem CID 175945846) has the molecular formula C27H18N5O3+ and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine
PubChem CID175945846
Molecular FormulaC27H18N5O3+
Molecular Weight460.47 g/mol
Exact Mass460.14
IUPAC Name2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2oc(-[n+]3c(-c4ccc(-c5nc6ccc(N)cc6o5)cc4)oc4ccccc43)nc2c1
InChIInChI=1S/C27H17N5O3/c28-17-10-12-22-20(13-17)31-27(35-22)32-21-3-1-2-4-23(21)34-26(32)16-7-5-15(6-8-16)25-30-19-11-9-18(29)14-24(19)33-25/h1-14,29H,28H2/p+1
InChIKeyDRYBVQCAGSAWJE-UHFFFAOYSA-O
XLogP5.49
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.47
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(5-phenyl-1,3-benzoxazol-2-yl)aniline
CID 3933123
2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 736009
4-(6-iodo-1,3-benzoxazol-2-yl)aniline
CID 143883357
2-[4-(fluoromethyl)phenyl]-1,3-benzoxazol-5-amine
CID 168857392
4-[5-[[2-(4-aminophenyl)-1,3-benzoxazol-5-yl]methyl]-1,3-benzoxazol-2-yl]aniline
CID 1160387
4-(5-amino-1,3-benzoxazol-2-yl)benzoic acid
CID 45361799
4-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]aniline
CID 67334689
2-(4-nitrophenyl)-1,3-benzoxazol-5-amine
CID 14901574
2-(4-methylphenyl)-3H-benzimidazol-5-amine;2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 167690149
2-(3-chlorophenyl)-1,3-benzoxazol-5-amine
CID 721061
3-(5-amino-1,3-benzoxazol-2-yl)phenol
CID 131880958
2-(1-methylpyridin-1-ium-3-yl)-1,3-benzoxazol-5-amine
CID 100817982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine (CID 175945846) is 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine is Nc1ccc2oc(-[n+]3c(-c4ccc(-c5nc6ccc(N)cc6o5)cc4)oc4ccccc43)nc2c1.
What is the InChIKey of 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine?
The InChIKey is DRYBVQCAGSAWJE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H17N5O3/c28-17-10-12-22-20(13-17)31-27(35-22)32-21-3-1-2-4-23(21)34-26(32)16-7-5-15(6-8-16)25-30-19-11-9-18(29)14-24(19)33-25/h1-14,29H,28H2/p+1.
What are the key properties of 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine?
2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine has a molecular weight of 460.47 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-amino-1,3-benzoxazol-2-yl)-1,3-benzoxazol-3-ium-2-yl]phenyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 175945846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).