3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile

C32H17N5 — CID 139436563

IUPAC3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile
SMILESN#Cc1nc2c3ccc4ccccc4c3c3c(-c4ccccc4)cc(-c4ccccc4)n3c2nc1C#N
InChIInChI=1S/C32H17N5/c33-18-26-27(19-34)36-32-30(35-26)24-16-15-21-11-7-8-14-23(21)29(24)31-25(20-9-3-1-4-10-20)17-28(37(31)32)22-12-5-2-6-13-22/h1-17H
InChIKeyWFALGGOAVYBVEH-UHFFFAOYSA-N
MW471.52 g/mol
LogP7.27
Rot. Bonds2

About 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile

3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile (PubChem CID 139436563) has the molecular formula C32H17N5 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile.

Molecular Properties

Compound Name3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile
PubChem CID139436563
Molecular FormulaC32H17N5
Molecular Weight471.52 g/mol
Exact Mass471.15
IUPAC Name3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile
SMILESN#Cc1nc2c3ccc4ccccc4c3c3c(-c4ccccc4)cc(-c4ccccc4)n3c2nc1C#N
InChIInChI=1S/C32H17N5/c33-18-26-27(19-34)36-32-30(35-26)24-16-15-21-11-7-8-14-23(21)29(24)31-25(20-9-3-1-4-10-20)17-28(37(31)32)22-12-5-2-6-13-22/h1-17H
InChIKeyWFALGGOAVYBVEH-UHFFFAOYSA-N
XLogP7.27
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile?
The IUPAC name of 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile (CID 139436563) is 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile.
What is the SMILES notation for 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile?
The canonical SMILES for 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile is N#Cc1nc2c3ccc4ccccc4c3c3c(-c4ccccc4)cc(-c4ccccc4)n3c2nc1C#N.
What is the InChIKey of 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile?
The InChIKey is WFALGGOAVYBVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N5/c33-18-26-27(19-34)36-32-30(35-26)24-16-15-21-11-7-8-14-23(21)29(24)31-25(20-9-3-1-4-10-20)17-28(37(31)32)22-12-5-2-6-13-22/h1-17H.
What are the key properties of 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile?
3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile has a molecular weight of 471.52 g/mol, XLogP of 7.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-6,8,11-triazapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2,4,7,9,11,14,16,18,20-decaene-9,10-dicarbonitrile is sourced from PubChem (CID 139436563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).