13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene

C26H16Br2N2 — CID 134412746

IUPAC13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene
SMILESCc1cnc2ccc3c(cc(Br)c4c5ccc6ncc(C)cc6c5cc(Br)c34)c2c1
InChIInChI=1S/C26H16Br2N2/c1-13-7-19-17-9-21(27)26-16-4-6-24-20(8-14(2)12-30-24)18(16)10-22(28)25(26)15(17)3-5-23(19)29-11-13/h3-12H,1-2H3
InChIKeyNTVBUDHXHGITDW-UHFFFAOYSA-N
MW516.24 g/mol
LogP8.38
Rot. Bonds

About 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene

13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene (PubChem CID 134412746) has the molecular formula C26H16Br2N2 and a molecular weight of 516.24 g/mol. Its IUPAC name is 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene.

Molecular Properties

Compound Name13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene
PubChem CID134412746
Molecular FormulaC26H16Br2N2
Molecular Weight516.24 g/mol
Exact Mass513.97
IUPAC Name13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene
SMILESCc1cnc2ccc3c(cc(Br)c4c5ccc6ncc(C)cc6c5cc(Br)c34)c2c1
InChIInChI=1S/C26H16Br2N2/c1-13-7-19-17-9-21(27)26-16-4-6-24-20(8-14(2)12-30-24)18(16)10-22(28)25(26)15(17)3-5-23(19)29-11-13/h3-12H,1-2H3
InChIKeyNTVBUDHXHGITDW-UHFFFAOYSA-N
XLogP8.38
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.24
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene?
The IUPAC name of 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene (CID 134412746) is 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene.
What is the SMILES notation for 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene?
The canonical SMILES for 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene is Cc1cnc2ccc3c(cc(Br)c4c5ccc6ncc(C)cc6c5cc(Br)c34)c2c1.
What is the InChIKey of 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene?
The InChIKey is NTVBUDHXHGITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Br2N2/c1-13-7-19-17-9-21(27)26-16-4-6-24-20(8-14(2)12-30-24)18(16)10-22(28)25(26)15(17)3-5-23(19)29-11-13/h3-12H,1-2H3.
What are the key properties of 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene?
13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene has a molecular weight of 516.24 g/mol, XLogP of 8.38, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-dibromo-8,21-dimethyl-6,19-diazahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacosa-1,3,5(10),6,8,11,13,15(24),16,18(23),19,21,25-tridecaene is sourced from PubChem (CID 134412746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).