12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

C33H28N2O2S — CID 174288932

IUPAC12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.CC1Cc2c(ccc3cc([N+](=O)[O-])ccc23)C2=C1CC(c1ccccc1)C=C2
InChIInChI=1S/C25H21NO2.C8H7NS/c1-16-13-25-21-12-9-20(26(27)28)14-19(21)8-11-23(25)22-10-7-18(15-24(16)22)17-5-3-2-4-6-17;1-4-9-5-2-8-7(1)3-6-10-8/h2-12,14,16,18H,13,15H2,1H3;2-6H,1H2
InChIKeyVGNKBOYXPBEHCP-UHFFFAOYSA-N
MW516.67 g/mol
LogP8.78
Rot. Bonds2

About 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine

12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (PubChem CID 174288932) has the molecular formula C33H28N2O2S and a molecular weight of 516.67 g/mol. Its IUPAC name is 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.

Molecular Properties

Compound Name12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
PubChem CID174288932
Molecular FormulaC33H28N2O2S
Molecular Weight516.67 g/mol
Exact Mass516.19
IUPAC Name12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine
SMILESC1=Cc2sccc2CC=N1.CC1Cc2c(ccc3cc([N+](=O)[O-])ccc23)C2=C1CC(c1ccccc1)C=C2
InChIInChI=1S/C25H21NO2.C8H7NS/c1-16-13-25-21-12-9-20(26(27)28)14-19(21)8-11-23(25)22-10-7-18(15-24(16)22)17-5-3-2-4-6-17;1-4-9-5-2-8-7(1)3-6-10-8/h2-12,14,16,18H,13,15H2,1H3;2-6H,1H2
InChIKeyVGNKBOYXPBEHCP-UHFFFAOYSA-N
XLogP8.78
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The IUPAC name of 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine (CID 174288932) is 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine.
What is the SMILES notation for 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The canonical SMILES for 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is C1=Cc2sccc2CC=N1.CC1Cc2c(ccc3cc([N+](=O)[O-])ccc23)C2=C1CC(c1ccccc1)C=C2.
What is the InChIKey of 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
The InChIKey is VGNKBOYXPBEHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2.C8H7NS/c1-16-13-25-21-12-9-20(26(27)28)14-19(21)8-11-23(25)22-10-7-18(15-24(16)22)17-5-3-2-4-6-17;1-4-9-5-2-8-7(1)3-6-10-8/h2-12,14,16,18H,13,15H2,1H3;2-6H,1H2.
What are the key properties of 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine?
12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine has a molecular weight of 516.67 g/mol, XLogP of 8.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-8-nitro-2-phenyl-1,2,11,12-tetrahydrochrysene;4H-thieno[2,3-d]azepine is sourced from PubChem (CID 174288932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).