2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol

C26H32Br3I3O — CID 177454647

IUPAC2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol
SMILESCC1(C)[C@H](Br)CC/C(=C/I)[C@@H]1CC[C@@]1(C)[C@H](Cc2cc(I)cc(Br)c2O)/C(=C\I)CC[C@@H]1Br
InChIInChI=1S/C26H32Br3I3O/c1-25(2)19(15(13-30)4-6-22(25)28)8-9-26(3)20(16(14-31)5-7-23(26)29)11-17-10-18(32)12-21(27)24(17)33/h10,12-14,19-20,22-23,33H,4-9,11H2,1-3H3/b15-13-,16-14-/t19-,20+,22+,23-,26-/m0/s1
InChIKeyTUNPYABDHNSBNC-UNGDKNEBSA-N
MW980.96 g/mol
LogP11.10
Rot. Bonds5

About 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol

2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol (PubChem CID 177454647) has the molecular formula C26H32Br3I3O and a molecular weight of 980.96 g/mol. Its IUPAC name is 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol.

Molecular Properties

Compound Name2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol
PubChem CID177454647
Molecular FormulaC26H32Br3I3O
Molecular Weight980.96 g/mol
Exact Mass977.71
IUPAC Name2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol
SMILESCC1(C)[C@H](Br)CC/C(=C/I)[C@@H]1CC[C@@]1(C)[C@H](Cc2cc(I)cc(Br)c2O)/C(=C\I)CC[C@@H]1Br
InChIInChI=1S/C26H32Br3I3O/c1-25(2)19(15(13-30)4-6-22(25)28)8-9-26(3)20(16(14-31)5-7-23(26)29)11-17-10-18(32)12-21(27)24(17)33/h10,12-14,19-20,22-23,33H,4-9,11H2,1-3H3/b15-13-,16-14-/t19-,20+,22+,23-,26-/m0/s1
InChIKeyTUNPYABDHNSBNC-UNGDKNEBSA-N
XLogP11.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.96
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol?
The IUPAC name of 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol (CID 177454647) is 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol.
What is the SMILES notation for 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol?
The canonical SMILES for 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol is CC1(C)[C@H](Br)CC/C(=C/I)[C@@H]1CC[C@@]1(C)[C@H](Cc2cc(I)cc(Br)c2O)/C(=C\I)CC[C@@H]1Br.
What is the InChIKey of 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol?
The InChIKey is TUNPYABDHNSBNC-UNGDKNEBSA-N. The full InChI is InChI=1S/C26H32Br3I3O/c1-25(2)19(15(13-30)4-6-22(25)28)8-9-26(3)20(16(14-31)5-7-23(26)29)11-17-10-18(32)12-21(27)24(17)33/h10,12-14,19-20,22-23,33H,4-9,11H2,1-3H3/b15-13-,16-14-/t19-,20+,22+,23-,26-/m0/s1.
What are the key properties of 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol?
2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol has a molecular weight of 980.96 g/mol, XLogP of 11.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[(1S,2S,3S,6Z)-3-bromo-2-[2-[(1R,3R,6Z)-3-bromo-6-(iodomethylidene)-2,2-dimethylcyclohexyl]ethyl]-6-(iodomethylidene)-2-methylcyclohexyl]methyl]-4-iodophenol is sourced from PubChem (CID 177454647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).