4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C17H9BrN4 — CID 135379660

IUPAC4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESBrc1ccc2c(c1)c1nc3ccccc3n1c1nccnc21
InChIInChI=1S/C17H9BrN4/c18-10-5-6-11-12(9-10)16-21-13-3-1-2-4-14(13)22(16)17-15(11)19-7-8-20-17/h1-9H
InChIKeyAEGVFPWSBONEQV-UHFFFAOYSA-N
MW349.19 g/mol
LogP4.35
Rot. Bonds

About 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 135379660) has the molecular formula C17H9BrN4 and a molecular weight of 349.19 g/mol. Its IUPAC name is 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

Compound Name4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID135379660
Molecular FormulaC17H9BrN4
Molecular Weight349.19 g/mol
Exact Mass348.00
IUPAC Name4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESBrc1ccc2c(c1)c1nc3ccccc3n1c1nccnc21
InChIInChI=1S/C17H9BrN4/c18-10-5-6-11-12(9-10)16-21-13-3-1-2-4-14(13)22(16)17-15(11)19-7-8-20-17/h1-9H
InChIKeyAEGVFPWSBONEQV-UHFFFAOYSA-N
XLogP4.35
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The IUPAC name of 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 135379660) is 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.
What is the SMILES notation for 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The canonical SMILES for 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Brc1ccc2c(c1)c1nc3ccccc3n1c1nccnc21.
What is the InChIKey of 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
The InChIKey is AEGVFPWSBONEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrN4/c18-10-5-6-11-12(9-10)16-21-13-3-1-2-4-14(13)22(16)17-15(11)19-7-8-20-17/h1-9H.
What are the key properties of 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 349.19 g/mol, XLogP of 4.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-9,12,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 135379660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).