3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine

C54H71BrN2O2 — CID 165032515

IUPAC3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine
SMILESCC(C)(C)c1ccc2occ(Br)c2c1.Cc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Nc1coc3ccc(C(C)(C)C)cc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO.C15H23N.C12H13BrO/c1-17-13-20-21(27(7,8)12-11-26(20,5)6)15-22(17)28-23-16-29-24-10-9-18(14-19(23)24)25(2,3)4;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h9-10,13-16,28H,11-12H2,1-8H3;8-9H,6-7,16H2,1-5H3;4-7H,1-3H3
InChIKeyMWNKVMFYXQISIM-UHFFFAOYSA-N
MW860.08 g/mol
LogP16.55
Rot. Bonds2

About 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine

3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine (PubChem CID 165032515) has the molecular formula C54H71BrN2O2 and a molecular weight of 860.08 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine
PubChem CID165032515
Molecular FormulaC54H71BrN2O2
Molecular Weight860.08 g/mol
Exact Mass858.47
IUPAC Name3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine
SMILESCC(C)(C)c1ccc2occ(Br)c2c1.Cc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Nc1coc3ccc(C(C)(C)C)cc13)C(C)(C)CCC2(C)C
InChIInChI=1S/C27H35NO.C15H23N.C12H13BrO/c1-17-13-20-21(27(7,8)12-11-26(20,5)6)15-22(17)28-23-16-29-24-10-9-18(14-19(23)24)25(2,3)4;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h9-10,13-16,28H,11-12H2,1-8H3;8-9H,6-7,16H2,1-5H3;4-7H,1-3H3
InChIKeyMWNKVMFYXQISIM-UHFFFAOYSA-N
XLogP16.55
TPSA64.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.08
LogP ≤ 516.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine?
The IUPAC name of 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine (CID 165032515) is 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine.
What is the SMILES notation for 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine?
The canonical SMILES for 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine is CC(C)(C)c1ccc2occ(Br)c2c1.Cc1cc2c(cc1N)C(C)(C)CCC2(C)C.Cc1cc2c(cc1Nc1coc3ccc(C(C)(C)C)cc13)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine?
The InChIKey is MWNKVMFYXQISIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO.C15H23N.C12H13BrO/c1-17-13-20-21(27(7,8)12-11-26(20,5)6)15-22(17)28-23-16-29-24-10-9-18(14-19(23)24)25(2,3)4;1-10-8-11-12(9-13(10)16)15(4,5)7-6-14(11,2)3;1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h9-10,13-16,28H,11-12H2,1-8H3;8-9H,6-7,16H2,1-5H3;4-7H,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine?
3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine has a molecular weight of 860.08 g/mol, XLogP of 16.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-1-benzofuran;5-tert-butyl-N-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-1-benzofuran-3-amine;3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-amine is sourced from PubChem (CID 165032515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).