1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane

C34H41BrO2 — CID 154622702

IUPAC1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccccc2Br)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H41BrO2/c1-36-20-37-32-29(28-4-2-3-5-31(28)35)12-27(33-14-21-6-22(15-33)8-23(7-21)16-33)13-30(32)34-17-24-9-25(18-34)11-26(10-24)19-34/h2-5,12-13,21-26H,6-11,14-20H2,1H3
InChIKeyOONRFPHCGPMQQS-UHFFFAOYSA-N
MW561.60 g/mol
LogP9.03
Rot. Bonds6

About 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane

1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane (PubChem CID 154622702) has the molecular formula C34H41BrO2 and a molecular weight of 561.60 g/mol. Its IUPAC name is 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane
PubChem CID154622702
Molecular FormulaC34H41BrO2
Molecular Weight561.60 g/mol
Exact Mass560.23
IUPAC Name1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccccc2Br)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C34H41BrO2/c1-36-20-37-32-29(28-4-2-3-5-31(28)35)12-27(33-14-21-6-22(15-33)8-23(7-21)16-33)13-30(32)34-17-24-9-25(18-34)11-26(10-24)19-34/h2-5,12-13,21-26H,6-11,14-20H2,1H3
InChIKeyOONRFPHCGPMQQS-UHFFFAOYSA-N
XLogP9.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane?
The IUPAC name of 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane (CID 154622702) is 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane.
What is the SMILES notation for 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane?
The canonical SMILES for 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane is COCOc1c(-c2ccccc2Br)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane?
The InChIKey is OONRFPHCGPMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrO2/c1-36-20-37-32-29(28-4-2-3-5-31(28)35)12-27(33-14-21-6-22(15-33)8-23(7-21)16-33)13-30(32)34-17-24-9-25(18-34)11-26(10-24)19-34/h2-5,12-13,21-26H,6-11,14-20H2,1H3.
What are the key properties of 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane?
1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane has a molecular weight of 561.60 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane is sourced from PubChem (CID 154622702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).