16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene

C26H21BrN2O2 — CID 102527474

IUPAC16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene
SMILESCc1ccc(C2=Cc3ccc(C)cc3C(C[N+](=O)[O-])c3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C26H21BrN2O2/c1-15-3-6-17(7-4-15)21-12-18-8-5-16(2)11-20(18)23(14-29(30)31)25-22-13-19(27)9-10-24(22)28-26(21)25/h3-13,23,28H,14H2,1-2H3
InChIKeySLIFZYNBEZUDHW-UHFFFAOYSA-N
MW473.37 g/mol
LogP6.86
Rot. Bonds3

About 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene

16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene (PubChem CID 102527474) has the molecular formula C26H21BrN2O2 and a molecular weight of 473.37 g/mol. Its IUPAC name is 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene.

Molecular Properties

Compound Name16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene
PubChem CID102527474
Molecular FormulaC26H21BrN2O2
Molecular Weight473.37 g/mol
Exact Mass472.08
IUPAC Name16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene
SMILESCc1ccc(C2=Cc3ccc(C)cc3C(C[N+](=O)[O-])c3c2[nH]c2ccc(Br)cc32)cc1
InChIInChI=1S/C26H21BrN2O2/c1-15-3-6-17(7-4-15)21-12-18-8-5-16(2)11-20(18)23(14-29(30)31)25-22-13-19(27)9-10-24(22)28-26(21)25/h3-13,23,28H,14H2,1-2H3
InChIKeySLIFZYNBEZUDHW-UHFFFAOYSA-N
XLogP6.86
TPSA58.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene?
The IUPAC name of 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene (CID 102527474) is 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene.
What is the SMILES notation for 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene?
The canonical SMILES for 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene is Cc1ccc(C2=Cc3ccc(C)cc3C(C[N+](=O)[O-])c3c2[nH]c2ccc(Br)cc32)cc1.
What is the InChIKey of 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene?
The InChIKey is SLIFZYNBEZUDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O2/c1-15-3-6-17(7-4-15)21-12-18-8-5-16(2)11-20(18)23(14-29(30)31)25-22-13-19(27)9-10-24(22)28-26(21)25/h3-13,23,28H,14H2,1-2H3.
What are the key properties of 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene?
16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene has a molecular weight of 473.37 g/mol, XLogP of 6.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-bromo-5-methyl-10-(4-methylphenyl)-2-(nitromethyl)-12-azatetracyclo[9.7.0.03,8.013,18]octadeca-1(11),3(8),4,6,9,13(18),14,16-octaene is sourced from PubChem (CID 102527474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).