6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene

C25H14BrN — CID 162397546

IUPAC6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
SMILESBrc1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)n1
InChIInChI=1S/C25H14BrN/c26-22-14-12-20-21(27-22)13-11-17-8-10-18-9-7-16-6-5-15-3-1-2-4-19(15)23(16)25(18)24(17)20/h1-14H
InChIKeyYODITSHWQRWAFH-UHFFFAOYSA-N
MW408.30 g/mol
LogP7.61
Rot. Bonds

About 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene

6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene (PubChem CID 162397546) has the molecular formula C25H14BrN and a molecular weight of 408.30 g/mol. Its IUPAC name is 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene.

Molecular Properties

Compound Name6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
PubChem CID162397546
Molecular FormulaC25H14BrN
Molecular Weight408.30 g/mol
Exact Mass407.03
IUPAC Name6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene
SMILESBrc1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)n1
InChIInChI=1S/C25H14BrN/c26-22-14-12-20-21(27-22)13-11-17-8-10-18-9-7-16-6-5-15-3-1-2-4-19(15)23(16)25(18)24(17)20/h1-14H
InChIKeyYODITSHWQRWAFH-UHFFFAOYSA-N
XLogP7.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene with MolForge

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Related Compounds

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CID 59760658
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CID 155637443
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CID 140710779
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CID 134983597
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nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene?
The IUPAC name of 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene (CID 162397546) is 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene.
What is the SMILES notation for 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene?
The canonical SMILES for 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene is Brc1ccc2c(ccc3ccc4ccc5ccc6ccccc6c5c4c32)n1.
What is the InChIKey of 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene?
The InChIKey is YODITSHWQRWAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrN/c26-22-14-12-20-21(27-22)13-11-17-8-10-18-9-7-16-6-5-15-3-1-2-4-19(15)23(16)25(18)24(17)20/h1-14H.
What are the key properties of 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene?
6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene has a molecular weight of 408.30 g/mol, XLogP of 7.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-azahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17(26),18,20,22,24-tridecaene is sourced from PubChem (CID 162397546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).