3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine

C20H20N4O4 — CID 174440464

IUPAC3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine
SMILESCC1(C)C(c2ccccc2-c2ccccc2)=CC([N+](=O)[O-])([N+](=O)[O-])C(N)=C1N
InChIInChI=1S/C20H20N4O4/c1-19(2)16(12-20(23(25)26,24(27)28)18(22)17(19)21)15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,21-22H2,1-2H3
InChIKeyMYRIRGPZLWZIGP-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.16
Rot. Bonds4

About 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine

3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine (PubChem CID 174440464) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine
PubChem CID174440464
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine
SMILESCC1(C)C(c2ccccc2-c2ccccc2)=CC([N+](=O)[O-])([N+](=O)[O-])C(N)=C1N
InChIInChI=1S/C20H20N4O4/c1-19(2)16(12-20(23(25)26,24(27)28)18(22)17(19)21)15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,21-22H2,1-2H3
InChIKeyMYRIRGPZLWZIGP-UHFFFAOYSA-N
XLogP3.16
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
9,9-dimethyl-1-phenylfluorene;methane
CID 142541097
9,9-dimethyl-4-phenylfluorene;ethane
CID 144938731
2-phenylaniline;hydrochloride
CID 5284347
palladium(2+);2-phenylaniline
CID 175718665
CID 159962191
CID 159962191
6,6-dinitro-4-phenylcyclohexa-2,4-diene-1,1-diamine
CID 22989068
9-methyl-9-(2-nitrophenyl)fluorene
CID 129293080
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
3-nitro-4-phenylaniline
CID 19386766
1-methyl-2-[4-(2-phenylphenyl)phenyl]benzene
CID 58390061
4-[4-(2-phenylphenyl)phenyl]aniline
CID 167431375

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine?
The IUPAC name of 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine (CID 174440464) is 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine is CC1(C)C(c2ccccc2-c2ccccc2)=CC([N+](=O)[O-])([N+](=O)[O-])C(N)=C1N.
What is the InChIKey of 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine?
The InChIKey is MYRIRGPZLWZIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-19(2)16(12-20(23(25)26,24(27)28)18(22)17(19)21)15-11-7-6-10-14(15)13-8-4-3-5-9-13/h3-12H,21-22H2,1-2H3.
What are the key properties of 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine?
3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine has a molecular weight of 380.40 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6,6-dinitro-4-(2-phenylphenyl)cyclohexa-1,4-diene-1,2-diamine is sourced from PubChem (CID 174440464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).