5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene

C28H16N4 — CID 137491057

IUPAC5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
SMILESc1ccc2c(c1)cc(-c1nnc3c4cccnc4c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C28H16N4/c1-2-9-18-17(8-1)16-24(20-11-4-3-10-19(18)20)28-30-26-22-13-6-5-12-21(22)25-23(14-7-15-29-25)27(26)31-32-28/h1-16H
InChIKeyILNIOPSJHMEDKX-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.70
Rot. Bonds1

About 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene

5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene (PubChem CID 137491057) has the molecular formula C28H16N4 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene.

Molecular Properties

Compound Name5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
PubChem CID137491057
Molecular FormulaC28H16N4
Molecular Weight408.46 g/mol
Exact Mass408.14
IUPAC Name5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
SMILESc1ccc2c(c1)cc(-c1nnc3c4cccnc4c4ccccc4c3n1)c1ccccc12
InChIInChI=1S/C28H16N4/c1-2-9-18-17(8-1)16-24(20-11-4-3-10-19(18)20)28-30-26-22-13-6-5-12-21(22)25-23(14-7-15-29-25)27(26)31-32-28/h1-16H
InChIKeyILNIOPSJHMEDKX-UHFFFAOYSA-N
XLogP6.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene with MolForge

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Related Compounds

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5-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)-3,4,6,12-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),3,5,8(13),9,11,14,16-nonaene
CID 158148392
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534
5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491058
CID 87856781
CID 87856781
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9-(4-dibenzofuran-1-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 166801334
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
3-(1,10-phenanthrolin-2-yl)-[1,2,4]triazino[6,5-f][1,10]phenanthroline;bis(2-pyridin-2-ylpyridine);ruthenium(2+);diperchlorate
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Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?
The IUPAC name of 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene (CID 137491057) is 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene.
What is the SMILES notation for 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?
The canonical SMILES for 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene is c1ccc2c(c1)cc(-c1nnc3c4cccnc4c4ccccc4c3n1)c1ccccc12.
What is the InChIKey of 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?
The InChIKey is ILNIOPSJHMEDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N4/c1-2-9-18-17(8-1)16-24(20-11-4-3-10-19(18)20)28-30-26-22-13-6-5-12-21(22)25-23(14-7-15-29-25)27(26)31-32-28/h1-16H.
What are the key properties of 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene?
5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene has a molecular weight of 408.46 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene is sourced from PubChem (CID 137491057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).