4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

C46H30Br2O — CID 138971686

IUPAC4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1c(Br)c(-c2ccccc2)c2c(c1-c1ccccc1)C1(c3ccccc3)OC2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C46H30Br2O/c47-43-37(31-19-7-1-8-20-31)41-42(38(44(43)48)32-21-9-2-10-22-32)46(36-29-17-6-18-30-36)40(34-25-13-4-14-26-34)39(33-23-11-3-12-24-33)45(41,49-46)35-27-15-5-16-28-35/h1-30H
InChIKeyOMWFPZHURJJLTJ-UHFFFAOYSA-N
MW758.55 g/mol
LogP12.69
Rot. Bonds6

About 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene

4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (PubChem CID 138971686) has the molecular formula C46H30Br2O and a molecular weight of 758.55 g/mol. Its IUPAC name is 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.

Molecular Properties

Compound Name4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
PubChem CID138971686
Molecular FormulaC46H30Br2O
Molecular Weight758.55 g/mol
Exact Mass756.07
IUPAC Name4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene
SMILESBrc1c(Br)c(-c2ccccc2)c2c(c1-c1ccccc1)C1(c3ccccc3)OC2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C46H30Br2O/c47-43-37(31-19-7-1-8-20-31)41-42(38(44(43)48)32-21-9-2-10-22-32)46(36-29-17-6-18-30-36)40(34-25-13-4-14-26-34)39(33-23-11-3-12-24-33)45(41,49-46)35-27-15-5-16-28-35/h1-30H
InChIKeyOMWFPZHURJJLTJ-UHFFFAOYSA-N
XLogP12.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.55
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The IUPAC name of 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene (CID 138971686) is 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene.
What is the SMILES notation for 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The canonical SMILES for 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is Brc1c(Br)c(-c2ccccc2)c2c(c1-c1ccccc1)C1(c3ccccc3)OC2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
The InChIKey is OMWFPZHURJJLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30Br2O/c47-43-37(31-19-7-1-8-20-31)41-42(38(44(43)48)32-21-9-2-10-22-32)46(36-29-17-6-18-30-36)40(34-25-13-4-14-26-34)39(33-23-11-3-12-24-33)45(41,49-46)35-27-15-5-16-28-35/h1-30H.
What are the key properties of 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene?
4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene has a molecular weight of 758.55 g/mol, XLogP of 12.69, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1,3,6,8,9,10-hexakis-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene is sourced from PubChem (CID 138971686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).