[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate

C27H29Br2NO2 — CID 44552085

IUPAC[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2cccc(Br)c2)cc(C(C)(C)C)cc1-c1cccc(Br)c1
InChIInChI=1S/C27H29Br2NO2/c1-6-30(7-2)26(31)32-25-23(18-10-8-12-21(28)14-18)16-20(27(3,4)5)17-24(25)19-11-9-13-22(29)15-19/h8-17H,6-7H2,1-5H3
InChIKeyYKUNSFMXQZGPHK-UHFFFAOYSA-N
MW559.34 g/mol
LogP8.68
Rot. Bonds5

About [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate

[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate (PubChem CID 44552085) has the molecular formula C27H29Br2NO2 and a molecular weight of 559.34 g/mol. Its IUPAC name is [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate
PubChem CID44552085
Molecular FormulaC27H29Br2NO2
Molecular Weight559.34 g/mol
Exact Mass557.06
IUPAC Name[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(-c2cccc(Br)c2)cc(C(C)(C)C)cc1-c1cccc(Br)c1
InChIInChI=1S/C27H29Br2NO2/c1-6-30(7-2)26(31)32-25-23(18-10-8-12-21(28)14-18)16-20(27(3,4)5)17-24(25)19-11-9-13-22(29)15-19/h8-17H,6-7H2,1-5H3
InChIKeyYKUNSFMXQZGPHK-UHFFFAOYSA-N
XLogP8.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.34
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-tert-butyl-2-(3-methoxyphenyl)phenyl] N,N-diethylcarbamate
CID 44551915
[4-tert-butyl-2-(diethylcarbamoyl)phenyl] N,N-diethylcarbamate
CID 122517612
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]-N,N-diethylacetamide
CID 110414855
[2-(3-methoxyphenyl)phenyl]methyl N,N-diethylcarbamate
CID 57278925
tert-butyl N-(3-bromoanilino)-N-ethylcarbamate
CID 90389490
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797
2-[4-bromo-2-(3-bromophenyl)phenyl]propan-2-ol
CID 144565249
3-bromo-N-(2-bromoethyl)-N-ethylbenzamide
CID 80659958

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate?
The IUPAC name of [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate (CID 44552085) is [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate.
What is the SMILES notation for [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate?
The canonical SMILES for [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(-c2cccc(Br)c2)cc(C(C)(C)C)cc1-c1cccc(Br)c1.
What is the InChIKey of [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate?
The InChIKey is YKUNSFMXQZGPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Br2NO2/c1-6-30(7-2)26(31)32-25-23(18-10-8-12-21(28)14-18)16-20(27(3,4)5)17-24(25)19-11-9-13-22(29)15-19/h8-17H,6-7H2,1-5H3.
What are the key properties of [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate?
[2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate has a molecular weight of 559.34 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(3-bromophenyl)-4-tert-butylphenyl] N,N-diethylcarbamate is sourced from PubChem (CID 44552085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).