2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene

C12H8N4 — CID 21240972

IUPAC2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene
SMILESc1cc2nnc3cccc4[nH][nH]c(c1)c2c34
InChIInChI=1S/C12H8N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6,13,15H
InChIKeyFULYDSBHCONKHA-UHFFFAOYSA-N
MW208.22 g/mol
LogP2.59
Rot. Bonds

About 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene

2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene (PubChem CID 21240972) has the molecular formula C12H8N4 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene.

Molecular Properties

Compound Name2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene
PubChem CID21240972
Molecular FormulaC12H8N4
Molecular Weight208.22 g/mol
Exact Mass208.07
IUPAC Name2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene
SMILESc1cc2nnc3cccc4[nH][nH]c(c1)c2c34
InChIInChI=1S/C12H8N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6,13,15H
InChIKeyFULYDSBHCONKHA-UHFFFAOYSA-N
XLogP2.59
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene?
The IUPAC name of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene (CID 21240972) is 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene.
What is the SMILES notation for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene?
The canonical SMILES for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene is c1cc2nnc3cccc4[nH][nH]c(c1)c2c34.
What is the InChIKey of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene?
The InChIKey is FULYDSBHCONKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4/c1-3-7-11-8(4-1)14-16-10-6-2-5-9(12(10)11)15-13-7/h1-6,13,15H.
What are the key properties of 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene?
2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene has a molecular weight of 208.22 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),11(15),12-heptaene is sourced from PubChem (CID 21240972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).