7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

C23H20N2 — CID 58517904

IUPAC7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
SMILESCC(C)(C)c1ccc2nc3c4ccc5ccccc5c4ccn3c2c1
InChIInChI=1S/C23H20N2/c1-23(2,3)16-9-11-20-21(14-16)25-13-12-18-17-7-5-4-6-15(17)8-10-19(18)22(25)24-20/h4-14H,1-3H3
InChIKeyKFZBPEBIJZZLLD-UHFFFAOYSA-N
MW324.43 g/mol
LogP6.09
Rot. Bonds

About 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene

7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (PubChem CID 58517904) has the molecular formula C23H20N2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.

Molecular Properties

Compound Name7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
PubChem CID58517904
Molecular FormulaC23H20N2
Molecular Weight324.43 g/mol
Exact Mass324.16
IUPAC Name7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene
SMILESCC(C)(C)c1ccc2nc3c4ccc5ccccc5c4ccn3c2c1
InChIInChI=1S/C23H20N2/c1-23(2,3)16-9-11-20-21(14-16)25-13-12-18-17-7-5-4-6-15(17)8-10-19(18)22(25)24-20/h4-14H,1-3H3
InChIKeyKFZBPEBIJZZLLD-UHFFFAOYSA-N
XLogP6.09
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.43
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The IUPAC name of 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene (CID 58517904) is 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene.
What is the SMILES notation for 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The canonical SMILES for 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is CC(C)(C)c1ccc2nc3c4ccc5ccccc5c4ccn3c2c1.
What is the InChIKey of 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
The InChIKey is KFZBPEBIJZZLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2/c1-23(2,3)16-9-11-20-21(14-16)25-13-12-18-17-7-5-4-6-15(17)8-10-19(18)22(25)24-20/h4-14H,1-3H3.
What are the key properties of 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene?
7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene has a molecular weight of 324.43 g/mol, XLogP of 6.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,10-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 58517904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).