N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine

C33H28N6O2 — CID 143085201

IUPACN-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine
SMILESC=C(Nc1ncc(Cc2ccc(-c3ccncc3)cc2)[nH]1)C1(N)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C33H28N6O2/c1-21(37-31-36-19-25(38-31)18-22-10-12-23(13-11-22)24-14-16-35-17-15-24)32(34)20-33(39(40)41)28-8-4-2-6-26(28)30(32)27-7-3-5-9-29(27)33/h2-17,19,30H,1,18,20,34H2,(H2,36,37,38)
InChIKeyMDAHETXVOOZASQ-UHFFFAOYSA-N
MW540.63 g/mol
LogP5.76
Rot. Bonds7

About N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine

N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine (PubChem CID 143085201) has the molecular formula C33H28N6O2 and a molecular weight of 540.63 g/mol. Its IUPAC name is N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine.

Molecular Properties

Compound NameN-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine
PubChem CID143085201
Molecular FormulaC33H28N6O2
Molecular Weight540.63 g/mol
Exact Mass540.23
IUPAC NameN-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine
SMILESC=C(Nc1ncc(Cc2ccc(-c3ccncc3)cc2)[nH]1)C1(N)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12
InChIInChI=1S/C33H28N6O2/c1-21(37-31-36-19-25(38-31)18-22-10-12-23(13-11-22)24-14-16-35-17-15-24)32(34)20-33(39(40)41)28-8-4-2-6-26(28)30(32)27-7-3-5-9-29(27)33/h2-17,19,30H,1,18,20,34H2,(H2,36,37,38)
InChIKeyMDAHETXVOOZASQ-UHFFFAOYSA-N
XLogP5.76
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine?
The IUPAC name of N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine (CID 143085201) is N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine.
What is the SMILES notation for N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine?
The canonical SMILES for N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine is C=C(Nc1ncc(Cc2ccc(-c3ccncc3)cc2)[nH]1)C1(N)CC2([N+](=O)[O-])c3ccccc3C1c1ccccc12.
What is the InChIKey of N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine?
The InChIKey is MDAHETXVOOZASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O2/c1-21(37-31-36-19-25(38-31)18-22-10-12-23(13-11-22)24-14-16-35-17-15-24)32(34)20-33(39(40)41)28-8-4-2-6-26(28)30(32)27-7-3-5-9-29(27)33/h2-17,19,30H,1,18,20,34H2,(H2,36,37,38).
What are the key properties of N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine?
N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine has a molecular weight of 540.63 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(15-amino-8-nitro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethenyl]-5-[(4-pyridin-4-ylphenyl)methyl]-1H-imidazol-2-amine is sourced from PubChem (CID 143085201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).