1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane

C48H50Br4 — CID 87615058

IUPAC1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane
SMILESCc1cc(Br)ccc1C12CC3CC(c4ccc(Br)cc4C)(C1)CC(C14CC5CC(c6ccc(Br)cc6C)(CC(c6ccc(Br)cc6C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C48H50Br4/c1-29-13-35(49)5-9-39(29)43-17-33-18-44(23-43,40-10-6-36(50)14-30(40)2)26-47(21-33,25-43)48-22-34-19-45(27-48,41-11-7-37(51)15-31(41)3)24-46(20-34,28-48)42-12-8-38(52)16-32(42)4/h5-16,33-34H,17-28H2,1-4H3
InChIKeyLJADRIYOIYCAOO-UHFFFAOYSA-N
MW946.54 g/mol
LogP14.99
Rot. Bonds5

About 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane

1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane (PubChem CID 87615058) has the molecular formula C48H50Br4 and a molecular weight of 946.54 g/mol. Its IUPAC name is 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane.

Molecular Properties

Compound Name1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane
PubChem CID87615058
Molecular FormulaC48H50Br4
Molecular Weight946.54 g/mol
Exact Mass942.06
IUPAC Name1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane
SMILESCc1cc(Br)ccc1C12CC3CC(c4ccc(Br)cc4C)(C1)CC(C14CC5CC(c6ccc(Br)cc6C)(CC(c6ccc(Br)cc6C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C48H50Br4/c1-29-13-35(49)5-9-39(29)43-17-33-18-44(23-43,40-10-6-36(50)14-30(40)2)26-47(21-33,25-43)48-22-34-19-45(27-48,41-11-7-37(51)15-31(41)3)24-46(20-34,28-48)42-12-8-38(52)16-32(42)4/h5-16,33-34H,17-28H2,1-4H3
InChIKeyLJADRIYOIYCAOO-UHFFFAOYSA-N
XLogP14.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.54
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane?
The IUPAC name of 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane (CID 87615058) is 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane.
What is the SMILES notation for 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane?
The canonical SMILES for 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane is Cc1cc(Br)ccc1C12CC3CC(c4ccc(Br)cc4C)(C1)CC(C14CC5CC(c6ccc(Br)cc6C)(CC(c6ccc(Br)cc6C)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane?
The InChIKey is LJADRIYOIYCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50Br4/c1-29-13-35(49)5-9-39(29)43-17-33-18-44(23-43,40-10-6-36(50)14-30(40)2)26-47(21-33,25-43)48-22-34-19-45(27-48,41-11-7-37(51)15-31(41)3)24-46(20-34,28-48)42-12-8-38(52)16-32(42)4/h5-16,33-34H,17-28H2,1-4H3.
What are the key properties of 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane?
1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane has a molecular weight of 946.54 g/mol, XLogP of 14.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane is sourced from PubChem (CID 87615058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).