4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C20H17N7 — CID 10316176

IUPAC4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C20H17N7/c21-20-23-18-16(13-26(24-18)12-11-14-7-3-1-4-8-14)19-22-17(25-27(19)20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,23,24)
InChIKeyPTHJOKZGPLNYAC-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.97
Rot. Bonds4

About 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 10316176) has the molecular formula C20H17N7 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID10316176
Molecular FormulaC20H17N7
Molecular Weight355.41 g/mol
Exact Mass355.15
IUPAC Name4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESNc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C20H17N7/c21-20-23-18-16(13-26(24-18)12-11-14-7-3-1-4-8-14)19-22-17(25-27(19)20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,23,24)
InChIKeyPTHJOKZGPLNYAC-UHFFFAOYSA-N
XLogP2.97
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 10316176) is 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccccc3)nn12.
What is the InChIKey of 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is PTHJOKZGPLNYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7/c21-20-23-18-16(13-26(24-18)12-11-14-7-3-1-4-8-14)19-22-17(25-27(19)20)15-9-5-2-6-10-15/h1-10,13H,11-12H2,(H2,21,23,24).
What are the key properties of 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 355.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 10316176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).