(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile

C24H15Br2N — CID 101102074

IUPAC(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile
SMILESCC12C3(C#N)c4ccccc4[C@@]1(Br)c1ccccc1[C@@]2(Br)c1ccccc13
InChIInChI=1S/C24H15Br2N/c1-21-22(14-27)15-8-2-4-10-17(15)23(21,25)19-12-6-7-13-20(19)24(21,26)18-11-5-3-9-16(18)22/h2-13H,1H3/t21?,22?,23-,24+
InChIKeyWIOJMDFGTYBTIJ-ULBZPVTCSA-N
MW477.20 g/mol
LogP6.12
Rot. Bonds

About (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile

(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile (PubChem CID 101102074) has the molecular formula C24H15Br2N and a molecular weight of 477.20 g/mol. Its IUPAC name is (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile.

Molecular Properties

Compound Name(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile
PubChem CID101102074
Molecular FormulaC24H15Br2N
Molecular Weight477.20 g/mol
Exact Mass474.96
IUPAC Name(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile
SMILESCC12C3(C#N)c4ccccc4[C@@]1(Br)c1ccccc1[C@@]2(Br)c1ccccc13
InChIInChI=1S/C24H15Br2N/c1-21-22(14-27)15-8-2-4-10-17(15)23(21,25)19-12-6-7-13-20(19)24(21,26)18-11-5-3-9-16(18)22/h2-13H,1H3/t21?,22?,23-,24+
InChIKeyWIOJMDFGTYBTIJ-ULBZPVTCSA-N
XLogP6.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.20
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile?
The IUPAC name of (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile (CID 101102074) is (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile.
What is the SMILES notation for (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile?
The canonical SMILES for (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile is CC12C3(C#N)c4ccccc4[C@@]1(Br)c1ccccc1[C@@]2(Br)c1ccccc13.
What is the InChIKey of (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile?
The InChIKey is WIOJMDFGTYBTIJ-ULBZPVTCSA-N. The full InChI is InChI=1S/C24H15Br2N/c1-21-22(14-27)15-8-2-4-10-17(15)23(21,25)19-12-6-7-13-20(19)24(21,26)18-11-5-3-9-16(18)22/h2-13H,1H3/t21?,22?,23-,24+.
What are the key properties of (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile?
(8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile has a molecular weight of 477.20 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,15R)-8,15-dibromo-22-methylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene-1-carbonitrile is sourced from PubChem (CID 101102074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).