12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene

C20H18N2 — CID 1402971

IUPAC12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
SMILESc1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIInChI=1S/C20H18N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13H,4,7-8,11-12H2
InChIKeyWXPVMCVBNSRZQA-UHFFFAOYSA-N
MW286.38 g/mol
LogP4.45
Rot. Bonds1

About 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene

12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene (PubChem CID 1402971) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene.

Molecular Properties

Compound Name12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
PubChem CID1402971
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
SMILESc1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1
InChIInChI=1S/C20H18N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13H,4,7-8,11-12H2
InChIKeyWXPVMCVBNSRZQA-UHFFFAOYSA-N
XLogP4.45
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The IUPAC name of 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene (CID 1402971) is 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene.
What is the SMILES notation for 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The canonical SMILES for 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene is c1ccc(-c2ccc3c(c2)c2c4n3CCN=C4CCC2)cc1.
What is the InChIKey of 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
The InChIKey is WXPVMCVBNSRZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13H,4,7-8,11-12H2.
What are the key properties of 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene?
12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene has a molecular weight of 286.38 g/mol, XLogP of 4.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene is sourced from PubChem (CID 1402971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).