9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene

C21H13N3 — CID 140948781

IUPAC9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
SMILESC1=CC2=Nc3c(c4c5ccccc5cn4c4ncccc34)C2C=C1
InChIInChI=1S/C21H13N3/c1-2-7-14-13(6-1)12-24-20(14)18-15-8-3-4-10-17(15)23-19(18)16-9-5-11-22-21(16)24/h1-12,15H
InChIKeyBYRYMIJJSOBOAH-UHFFFAOYSA-N
MW307.36 g/mol
LogP4.94
Rot. Bonds

About 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene

9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene (PubChem CID 140948781) has the molecular formula C21H13N3 and a molecular weight of 307.36 g/mol. Its IUPAC name is 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene.

Molecular Properties

Compound Name9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
PubChem CID140948781
Molecular FormulaC21H13N3
Molecular Weight307.36 g/mol
Exact Mass307.11
IUPAC Name9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene
SMILESC1=CC2=Nc3c(c4c5ccccc5cn4c4ncccc34)C2C=C1
InChIInChI=1S/C21H13N3/c1-2-7-14-13(6-1)12-24-20(14)18-15-8-3-4-10-17(15)23-19(18)16-9-5-11-22-21(16)24/h1-12,15H
InChIKeyBYRYMIJJSOBOAH-UHFFFAOYSA-N
XLogP4.94
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?
The IUPAC name of 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene (CID 140948781) is 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene.
What is the SMILES notation for 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?
The canonical SMILES for 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene is C1=CC2=Nc3c(c4c5ccccc5cn4c4ncccc34)C2C=C1.
What is the InChIKey of 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?
The InChIKey is BYRYMIJJSOBOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3/c1-2-7-14-13(6-1)12-24-20(14)18-15-8-3-4-10-17(15)23-19(18)16-9-5-11-22-21(16)24/h1-12,15H.
What are the key properties of 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene?
9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene has a molecular weight of 307.36 g/mol, XLogP of 4.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15,17-triazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(24),2(10),4,6,8,11(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 140948781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).