[4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane

C38H55Br3O3Si3 — CID 140810437

About [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane

[4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane (PubChem CID 140810437) has the molecular formula C38H55Br3O3Si3 and a molecular weight of 883.82 g/mol. Its IUPAC name is [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane
• PubChem CID: 140810437
• Molecular Formula: C38H55Br3O3Si3
• Molecular Weight: 883.82 g/mol
• Exact Mass: 880.10
• IUPAC Name: [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc(Br)c(C2c3c(Br)ccc(O[Si](C)(C)C(C)(C)C)c3Cc3c(O[Si](C)(C)C(C)(C)C)ccc(Br)c32)c1
• InChI: InChI=1S/C38H55Br3O3Si3/c1-36(2,3)45(10,11)42-24-16-17-28(39)25(22-24)35-33-26(31(20-18-29(33)40)43-46(12,13)37(4,5)6)23-27-32(21-19-30(41)34(27)35)44-47(14,15)38(7,8)9/h16-22,35H,23H2,1-15H3
• InChIKey: MCDBQCPRECYDSJ-UHFFFAOYSA-N
• XLogP: 14.21
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.82
LogP ≤ 5	14.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane (CID 140810437) is [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)Oc1ccc(Br)c(C2c3c(Br)ccc(O[Si](C)(C)C(C)(C)C)c3Cc3c(O[Si](C)(C)C(C)(C)C)ccc(Br)c32)c1.

What is the InChIKey of [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane?

The InChIKey is MCDBQCPRECYDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55Br3O3Si3/c1-36(2,3)45(10,11)42-24-16-17-28(39)25(22-24)35-33-26(31(20-18-29(33)40)43-46(12,13)37(4,5)6)23-27-32(21-19-30(41)34(27)35)44-47(14,15)38(7,8)9/h16-22,35H,23H2,1-15H3.

What are the key properties of [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane?

[4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane has a molecular weight of 883.82 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-bromo-3-[1,8-dibromo-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-9,10-dihydroanthracen-9-yl]phenoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 140810437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).