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4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

C25H16Br6 — CID 132501777

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESC[C@]12c3cc(Br)c(Br)cc3[C@]3(C)c4cc(Br)c(Br)cc4[C@](C)(c4cc(Br)c(Br)cc41)C23
InChIInChI=1S/C25H16Br6/c1-23-10-4-16(26)18(28)6-12(10)24(2)14-8-20(30)21(31)9-15(14)25(3,22(23)24)13-7-19(29)17(27)5-11(13)23/h4-9,22H,1-3H3/t22?,23-,24+,25-
InChIKeyXQRBMJKNQIOHTM-RTTOYOBSSA-N
MW795.83 g/mol
LogP10.14
Rot. Bonds

About 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene

4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (PubChem CID 132501777) has the molecular formula C25H16Br6 and a molecular weight of 795.83 g/mol. Its IUPAC name is 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.

Molecular Properties

Compound Name4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
PubChem CID132501777
Molecular FormulaC25H16Br6
Molecular Weight795.83 g/mol
Exact Mass789.64
IUPAC Name4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
SMILESC[C@]12c3cc(Br)c(Br)cc3[C@]3(C)c4cc(Br)c(Br)cc4[C@](C)(c4cc(Br)c(Br)cc41)C23
InChIInChI=1S/C25H16Br6/c1-23-10-4-16(26)18(28)6-12(10)24(2)14-8-20(30)21(31)9-15(14)25(3,22(23)24)13-7-19(29)17(27)5-11(13)23/h4-9,22H,1-3H3/t22?,23-,24+,25-
InChIKeyXQRBMJKNQIOHTM-RTTOYOBSSA-N
XLogP10.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.83
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The IUPAC name of 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene (CID 132501777) is 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene.
What is the SMILES notation for 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The canonical SMILES for 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is C[C@]12c3cc(Br)c(Br)cc3[C@]3(C)c4cc(Br)c(Br)cc4[C@](C)(c4cc(Br)c(Br)cc41)C23.
What is the InChIKey of 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
The InChIKey is XQRBMJKNQIOHTM-RTTOYOBSSA-N. The full InChI is InChI=1S/C25H16Br6/c1-23-10-4-16(26)18(28)6-12(10)24(2)14-8-20(30)21(31)9-15(14)25(3,22(23)24)13-7-19(29)17(27)5-11(13)23/h4-9,22H,1-3H3/t22?,23-,24+,25-.
What are the key properties of 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene?
4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene has a molecular weight of 795.83 g/mol, XLogP of 10.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,11,12,18,19-hexabromo-1,8,15-trimethylhexacyclo[13.6.1.02,7.08,22.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene is sourced from PubChem (CID 132501777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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