10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H10ClN7O2 — CID 1423592

IUPAC10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1cccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)c1
InChIInChI=1S/C18H10ClN7O2/c19-12-4-6-13(7-5-12)25-17-15(9-21-25)18-22-16(23-24(18)10-20-17)11-2-1-3-14(8-11)26(27)28/h1-10H
InChIKeyPSDBFPOEDLURBT-UHFFFAOYSA-N
MW391.78 g/mol
LogP3.69
Rot. Bonds3

About 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1423592) has the molecular formula C18H10ClN7O2 and a molecular weight of 391.78 g/mol. Its IUPAC name is 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1423592
Molecular FormulaC18H10ClN7O2
Molecular Weight391.78 g/mol
Exact Mass391.06
IUPAC Name10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESO=[N+]([O-])c1cccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)c1
InChIInChI=1S/C18H10ClN7O2/c19-12-4-6-13(7-5-12)25-17-15(9-21-25)18-22-16(23-24(18)10-20-17)11-2-1-3-14(8-11)26(27)28/h1-10H
InChIKeyPSDBFPOEDLURBT-UHFFFAOYSA-N
XLogP3.69
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.78
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1423592) is 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is O=[N+]([O-])c1cccc(-c2nc3c4cnn(-c5ccc(Cl)cc5)c4ncn3n2)c1.
What is the InChIKey of 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PSDBFPOEDLURBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClN7O2/c19-12-4-6-13(7-5-12)25-17-15(9-21-25)18-22-16(23-24(18)10-20-17)11-2-1-3-14(8-11)26(27)28/h1-10H.
What are the key properties of 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 391.78 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-chlorophenyl)-4-(3-nitrophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 1423592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).