1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane

C61H89Br3 — CID 157458971

IUPAC1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
SMILESBrC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(Br)(CC(Br)(C7)C1)C6)(C5)C4)(C3)C2.C.C1C2CC3CC1CC(C14CC5CC(C1)CC(C16CC7CC(CC(C7)C1)C6)(C5)C4)(C2)C3
InChIInChI=1S/C30H41Br3.C30H44.CH4/c31-28-10-21-2-22(11-28)8-26(7-21,15-28)24-3-19-1-20(4-24)6-25(5-19,14-24)27-9-23-12-29(32,16-27)18-30(33,13-23)17-27;1-19-2-21-3-20(1)9-27(8-19,10-21)29-14-25-7-26(15-29)17-30(16-25,18-29)28-11-22-4-23(12-28)6-24(5-22)13-28;/h19-23H,1-18H2;19-26H,1-18H2;1H4
InChIKeyBTRUDPIQYQFUEO-UHFFFAOYSA-N
MW1062.09 g/mol
LogP18.20
Rot. Bonds4

About 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane

1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane (PubChem CID 157458971) has the molecular formula C61H89Br3 and a molecular weight of 1062.09 g/mol. Its IUPAC name is 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane.

Molecular Properties

Compound Name1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
PubChem CID157458971
Molecular FormulaC61H89Br3
Molecular Weight1062.09 g/mol
Exact Mass1058.45
IUPAC Name1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
SMILESBrC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(Br)(CC(Br)(C7)C1)C6)(C5)C4)(C3)C2.C.C1C2CC3CC1CC(C14CC5CC(C1)CC(C16CC7CC(CC(C7)C1)C6)(C5)C4)(C2)C3
InChIInChI=1S/C30H41Br3.C30H44.CH4/c31-28-10-21-2-22(11-28)8-26(7-21,15-28)24-3-19-1-20(4-24)6-25(5-19,14-24)27-9-23-12-29(32,16-27)18-30(33,13-23)17-27;1-19-2-21-3-20(1)9-27(8-19,10-21)29-14-25-7-26(15-29)17-30(16-25,18-29)28-11-22-4-23(12-28)6-24(5-22)13-28;/h19-23H,1-18H2;19-26H,1-18H2;1H4
InChIKeyBTRUDPIQYQFUEO-UHFFFAOYSA-N
XLogP18.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.09
LogP ≤ 518.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane?
The IUPAC name of 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane (CID 157458971) is 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane.
What is the SMILES notation for 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane?
The canonical SMILES for 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane is BrC12CC3CC(C1)CC(C14CC5CC(C1)CC(C16CC7CC(Br)(CC(Br)(C7)C1)C6)(C5)C4)(C3)C2.C.C1C2CC3CC1CC(C14CC5CC(C1)CC(C16CC7CC(CC(C7)C1)C6)(C5)C4)(C2)C3.
What is the InChIKey of 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane?
The InChIKey is BTRUDPIQYQFUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41Br3.C30H44.CH4/c31-28-10-21-2-22(11-28)8-26(7-21,15-28)24-3-19-1-20(4-24)6-25(5-19,14-24)27-9-23-12-29(32,16-27)18-30(33,13-23)17-27;1-19-2-21-3-20(1)9-27(8-19,10-21)29-14-25-7-26(15-29)17-30(16-25,18-29)28-11-22-4-23(12-28)6-24(5-22)13-28;/h19-23H,1-18H2;19-26H,1-18H2;1H4.
What are the key properties of 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane?
1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane has a molecular weight of 1062.09 g/mol, XLogP of 18.20, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane is sourced from PubChem (CID 157458971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).