[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate

C29H18Br4I2O4 — CID 3341576

IUPAC[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
SMILESCC(C)(c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1)c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1
InChIInChI=1S/C29H18Br4I2O4/c1-29(2,15-11-19(30)25(20(31)12-15)38-27(36)17-7-3-5-9-23(17)34)16-13-21(32)26(22(33)14-16)39-28(37)18-8-4-6-10-24(18)35/h3-14H,1-2H3
InChIKeyNNYKSZPTUMQPRJ-UHFFFAOYSA-N
MW1003.88 g/mol
LogP10.71
Rot. Bonds6

About [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate

[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate (PubChem CID 3341576) has the molecular formula C29H18Br4I2O4 and a molecular weight of 1003.88 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
PubChem CID3341576
Molecular FormulaC29H18Br4I2O4
Molecular Weight1003.88 g/mol
Exact Mass999.60
IUPAC Name[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate
SMILESCC(C)(c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1)c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1
InChIInChI=1S/C29H18Br4I2O4/c1-29(2,15-11-19(30)25(20(31)12-15)38-27(36)17-7-3-5-9-23(17)34)16-13-21(32)26(22(33)14-16)39-28(37)18-8-4-6-10-24(18)35/h3-14H,1-2H3
InChIKeyNNYKSZPTUMQPRJ-UHFFFAOYSA-N
XLogP10.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.88
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate?
The IUPAC name of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate (CID 3341576) is [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate?
The canonical SMILES for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate is CC(C)(c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1)c1cc(Br)c(OC(=O)c2ccccc2I)c(Br)c1.
What is the InChIKey of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate?
The InChIKey is NNYKSZPTUMQPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Br4I2O4/c1-29(2,15-11-19(30)25(20(31)12-15)38-27(36)17-7-3-5-9-23(17)34)16-13-21(32)26(22(33)14-16)39-28(37)18-8-4-6-10-24(18)35/h3-14H,1-2H3.
What are the key properties of [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate?
[2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate has a molecular weight of 1003.88 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-[3,5-dibromo-4-(2-iodobenzoyl)oxyphenyl]propan-2-yl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 3341576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).