5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

C28H16N4 — CID 175392116

IUPAC5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESc1cc2ccc3ccnc4ccc(n1)c2c34.c1cc2ccc3nccc4ccc(n1)c2c43
InChIInChI=1S/2C14H8N2/c1-3-11-14-10(6-8-15-11)2-4-12-13(14)9(1)5-7-16-12;1-2-10-6-8-16-12-4-3-11-13(14(10)12)9(1)5-7-15-11/h2*1-8H
InChIKeyRUSIVPIKRJKCKG-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.75
Rot. Bonds

About 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene

5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (PubChem CID 175392116) has the molecular formula C28H16N4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.

Molecular Properties

Compound Name5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
PubChem CID175392116
Molecular FormulaC28H16N4
Molecular Weight408.46 g/mol
Exact Mass408.14
IUPAC Name5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene
SMILESc1cc2ccc3ccnc4ccc(n1)c2c34.c1cc2ccc3nccc4ccc(n1)c2c43
InChIInChI=1S/2C14H8N2/c1-3-11-14-10(6-8-15-11)2-4-12-13(14)9(1)5-7-16-12;1-2-10-6-8-16-12-4-3-11-13(14(10)12)9(1)5-7-15-11/h2*1-8H
InChIKeyRUSIVPIKRJKCKG-UHFFFAOYSA-N
XLogP6.75
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The IUPAC name of 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene (CID 175392116) is 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene.
What is the SMILES notation for 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The canonical SMILES for 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is c1cc2ccc3ccnc4ccc(n1)c2c34.c1cc2ccc3nccc4ccc(n1)c2c43.
What is the InChIKey of 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
The InChIKey is RUSIVPIKRJKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8N2/c1-3-11-14-10(6-8-15-11)2-4-12-13(14)9(1)5-7-16-12;1-2-10-6-8-16-12-4-3-11-13(14(10)12)9(1)5-7-15-11/h2*1-8H.
What are the key properties of 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene?
5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene has a molecular weight of 408.46 g/mol, XLogP of 6.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4,6,8(16),9,11,13-octaene;5,14-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene is sourced from PubChem (CID 175392116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).