1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane

C36H51BrO3 — CID 170320650

IUPAC1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCCCCCCCCOc1ccc(Br)c(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1
InChIInChI=1S/C36H51BrO3/c1-6-7-8-9-10-11-14-39-29-12-13-33(37)30(20-29)31-18-28(35(2,3)4)19-32(34(31)40-24-38-5)36-21-25-15-26(22-36)17-27(16-25)23-36/h12-13,18-20,25-27H,6-11,14-17,21-24H2,1-5H3
InChIKeyNXQBBFKMPZPTQH-UHFFFAOYSA-N
MW611.70 g/mol
LogP10.60
Rot. Bonds13

About 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane

1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (PubChem CID 170320650) has the molecular formula C36H51BrO3 and a molecular weight of 611.70 g/mol. Its IUPAC name is 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
PubChem CID170320650
Molecular FormulaC36H51BrO3
Molecular Weight611.70 g/mol
Exact Mass610.30
IUPAC Name1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCCCCCCCCOc1ccc(Br)c(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1
InChIInChI=1S/C36H51BrO3/c1-6-7-8-9-10-11-14-39-29-12-13-33(37)30(20-29)31-18-28(35(2,3)4)19-32(34(31)40-24-38-5)36-21-25-15-26(22-36)17-27(16-25)23-36/h12-13,18-20,25-27H,6-11,14-17,21-24H2,1-5H3
InChIKeyNXQBBFKMPZPTQH-UHFFFAOYSA-N
XLogP10.60
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-bromo-5-dodecoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
CID 170320626
1-[3-(3-butoxyphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
CID 170320636
[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]-butyl-dimethylsilane
CID 174144865
1-[3-(1-adamantyl)-5-(2-bromophenyl)-4-(methoxymethoxy)phenyl]adamantane
CID 154622702
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
CID 22000295
1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane
CID 154681523
1-(methoxymethoxy)-3-octoxybenzene
CID 175530197
1-bromo-2-iodo-4-octoxybenzene
CID 170320644
1-bromo-4-decoxy-2-iodobenzene
CID 122369744
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
1-bromo-4-butoxy-2-methoxybenzene
CID 90315981
2-(1-adamantyl)-6-[2-[6-[2-[3-(1-adamantyl)-5-tert-butyl-2-hydroxyphenyl]phenyl]-4-(trihexylsilylmethyl)-2-pyridinyl]phenyl]-4-tert-butylphenol
CID 176718296

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The IUPAC name of 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (CID 170320650) is 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.
What is the SMILES notation for 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The canonical SMILES for 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is CCCCCCCCOc1ccc(Br)c(-c2cc(C(C)(C)C)cc(C34CC5CC(CC(C5)C3)C4)c2OCOC)c1.
What is the InChIKey of 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The InChIKey is NXQBBFKMPZPTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51BrO3/c1-6-7-8-9-10-11-14-39-29-12-13-33(37)30(20-29)31-18-28(35(2,3)4)19-32(34(31)40-24-38-5)36-21-25-15-26(22-36)17-27(16-25)23-36/h12-13,18-20,25-27H,6-11,14-17,21-24H2,1-5H3.
What are the key properties of 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane has a molecular weight of 611.70 g/mol, XLogP of 10.60, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-5-octoxyphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is sourced from PubChem (CID 170320650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).