1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane

C48H66Br4 — CID 87615037

IUPAC1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane
SMILESCCCCC12CC3(CCCC)CC(c4cc(Br)cc(Br)c4)(C1)CC(C14CC5(CCCC)CC(CCCC)(CC(c6cc(Br)cc(Br)c6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C48H66Br4/c1-5-9-13-41-23-42(14-10-6-2)26-45(25-41,35-17-37(49)21-38(50)18-35)33-47(29-41,30-42)48-31-43(15-11-7-3)24-44(32-48,16-12-8-4)28-46(27-43,34-48)36-19-39(51)22-40(52)20-36/h17-22H,5-16,23-34H2,1-4H3
InChIKeyYWBUNJNJELNNBM-UHFFFAOYSA-N
MW962.67 g/mol
LogP17.35
Rot. Bonds15

About 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane

1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane (PubChem CID 87615037) has the molecular formula C48H66Br4 and a molecular weight of 962.67 g/mol. Its IUPAC name is 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane.

Molecular Properties

Compound Name1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane
PubChem CID87615037
Molecular FormulaC48H66Br4
Molecular Weight962.67 g/mol
Exact Mass958.19
IUPAC Name1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane
SMILESCCCCC12CC3(CCCC)CC(c4cc(Br)cc(Br)c4)(C1)CC(C14CC5(CCCC)CC(CCCC)(CC(c6cc(Br)cc(Br)c6)(C5)C1)C4)(C2)C3
InChIInChI=1S/C48H66Br4/c1-5-9-13-41-23-42(14-10-6-2)26-45(25-41,35-17-37(49)21-38(50)18-35)33-47(29-41,30-42)48-31-43(15-11-7-3)24-44(32-48,16-12-8-4)28-46(27-43,34-48)36-19-39(51)22-40(52)20-36/h17-22H,5-16,23-34H2,1-4H3
InChIKeyYWBUNJNJELNNBM-UHFFFAOYSA-N
XLogP17.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.67
LogP ≤ 517.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane?
The IUPAC name of 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane (CID 87615037) is 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane.
What is the SMILES notation for 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane?
The canonical SMILES for 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane is CCCCC12CC3(CCCC)CC(c4cc(Br)cc(Br)c4)(C1)CC(C14CC5(CCCC)CC(CCCC)(CC(c6cc(Br)cc(Br)c6)(C5)C1)C4)(C2)C3.
What is the InChIKey of 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane?
The InChIKey is YWBUNJNJELNNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66Br4/c1-5-9-13-41-23-42(14-10-6-2)26-45(25-41,35-17-37(49)21-38(50)18-35)33-47(29-41,30-42)48-31-43(15-11-7-3)24-44(32-48,16-12-8-4)28-46(27-43,34-48)36-19-39(51)22-40(52)20-36/h17-22H,5-16,23-34H2,1-4H3.
What are the key properties of 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane?
1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane has a molecular weight of 962.67 g/mol, XLogP of 17.35, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-(3,5-dibromophenyl)-7-[3,5-dibutyl-7-(3,5-dibromophenyl)-1-adamantyl]adamantane is sourced from PubChem (CID 87615037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).