4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene

C22H11BrN4 — CID 149498274

IUPAC4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene
SMILESBrc1ccc2c(c1)c1ccc3c4ccccc4n4c5nccnc5n2c1c34
InChIInChI=1S/C22H11BrN4/c23-12-5-8-18-16(11-12)15-7-6-14-13-3-1-2-4-17(13)26-19(14)20(15)27(18)22-21(26)24-9-10-25-22/h1-11H
InChIKeyZGMGGRQOMFJWCX-UHFFFAOYSA-N
MW411.26 g/mol
LogP5.80
Rot. Bonds

About 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene

4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene (PubChem CID 149498274) has the molecular formula C22H11BrN4 and a molecular weight of 411.26 g/mol. Its IUPAC name is 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene.

Molecular Properties

Compound Name4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene
PubChem CID149498274
Molecular FormulaC22H11BrN4
Molecular Weight411.26 g/mol
Exact Mass410.02
IUPAC Name4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene
SMILESBrc1ccc2c(c1)c1ccc3c4ccccc4n4c5nccnc5n2c1c34
InChIInChI=1S/C22H11BrN4/c23-12-5-8-18-16(11-12)15-7-6-14-13-3-1-2-4-17(13)26-19(14)20(15)27(18)22-21(26)24-9-10-25-22/h1-11H
InChIKeyZGMGGRQOMFJWCX-UHFFFAOYSA-N
XLogP5.80
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.26
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene with MolForge

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Related Compounds

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CID 135379660
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CID 134276249
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene?
The IUPAC name of 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene (CID 149498274) is 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene.
What is the SMILES notation for 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene?
The canonical SMILES for 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene is Brc1ccc2c(c1)c1ccc3c4ccccc4n4c5nccnc5n2c1c34.
What is the InChIKey of 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene?
The InChIKey is ZGMGGRQOMFJWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BrN4/c23-12-5-8-18-16(11-12)15-7-6-14-13-3-1-2-4-17(13)26-19(14)20(15)27(18)22-21(26)24-9-10-25-22/h1-11H.
What are the key properties of 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene?
4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene has a molecular weight of 411.26 g/mol, XLogP of 5.80, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-8,10,13,15-tetrazaheptacyclo[13.9.2.02,7.08,25.09,14.016,21.022,26]hexacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaene is sourced from PubChem (CID 149498274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).