16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile

C28H10N10 — CID 71131770

IUPAC16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
SMILESN#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2nc1C#N
InChIInChI=1S/C28H10N10/c29-11-17-19(13-31)35-25-23(33-17)24-26(36-20(14-32)18(12-30)34-24)28-27(25)37-21(15-7-3-1-4-8-15)22(38-28)16-9-5-2-6-10-16/h1-10H
InChIKeyAHSZZEAWADRHHK-UHFFFAOYSA-N
MW486.46 g/mol
LogP4.34
Rot. Bonds2

About 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile

16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile (PubChem CID 71131770) has the molecular formula C28H10N10 and a molecular weight of 486.46 g/mol. Its IUPAC name is 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile.

Molecular Properties

Compound Name16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
PubChem CID71131770
Molecular FormulaC28H10N10
Molecular Weight486.46 g/mol
Exact Mass486.11
IUPAC Name16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile
SMILESN#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2nc1C#N
InChIInChI=1S/C28H10N10/c29-11-17-19(13-31)35-25-23(33-17)24-26(36-20(14-32)18(12-30)34-24)28-27(25)37-21(15-7-3-1-4-8-15)22(38-28)16-9-5-2-6-10-16/h1-10H
InChIKeyAHSZZEAWADRHHK-UHFFFAOYSA-N
XLogP4.34
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile?
The IUPAC name of 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile (CID 71131770) is 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile.
What is the SMILES notation for 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile?
The canonical SMILES for 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile is N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(-c4ccccc4)c(-c4ccccc4)nc3c2nc1C#N.
What is the InChIKey of 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile?
The InChIKey is AHSZZEAWADRHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H10N10/c29-11-17-19(13-31)35-25-23(33-17)24-26(36-20(14-32)18(12-30)34-24)28-27(25)37-21(15-7-3-1-4-8-15)22(38-28)16-9-5-2-6-10-16/h1-10H.
What are the key properties of 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile?
16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile has a molecular weight of 486.46 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 16,17-diphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2,4,6,8,10,12,15,17-nonaene-4,5,10,11-tetracarbonitrile is sourced from PubChem (CID 71131770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).