12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene

C20H12N4 — CID 118314593

IUPAC12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
SMILESc1ccc(-c2cccc3c4ncnnc4c4cccnc4c23)cc1
InChIInChI=1S/C20H12N4/c1-2-6-13(7-3-1)14-8-4-9-15-17(14)18-16(10-5-11-21-18)20-19(15)22-12-23-24-20/h1-12H
InChIKeyIIXICJFEGDUOON-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.39
Rot. Bonds1

About 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene

12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene (PubChem CID 118314593) has the molecular formula C20H12N4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene.

Molecular Properties

Compound Name12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
PubChem CID118314593
Molecular FormulaC20H12N4
Molecular Weight308.34 g/mol
Exact Mass308.11
IUPAC Name12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene
SMILESc1ccc(-c2cccc3c4ncnnc4c4cccnc4c23)cc1
InChIInChI=1S/C20H12N4/c1-2-6-13(7-3-1)14-8-4-9-15-17(14)18-16(10-5-11-21-18)20-19(15)22-12-23-24-20/h1-12H
InChIKeyIIXICJFEGDUOON-UHFFFAOYSA-N
XLogP4.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene?
The IUPAC name of 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene (CID 118314593) is 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene.
What is the SMILES notation for 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene?
The canonical SMILES for 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene is c1ccc(-c2cccc3c4ncnnc4c4cccnc4c23)cc1.
What is the InChIKey of 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene?
The InChIKey is IIXICJFEGDUOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4/c1-2-6-13(7-3-1)14-8-4-9-15-17(14)18-16(10-5-11-21-18)20-19(15)22-12-23-24-20/h1-12H.
What are the key properties of 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene?
12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene has a molecular weight of 308.34 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8(13),9,11,15,17-nonaene is sourced from PubChem (CID 118314593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).