disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane

C29H42BBrNa2O2 — CID 162065379

IUPACdisodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane
SMILESC.CC1(C)CCC(C)(C)c2cc(B([O-])[O-])ccc21.CC1(C)CCC(C)(C)c2cc(Br)ccc21.[Na+].[Na+]
InChIInChI=1S/C14H19BO2.C14H19Br.CH4.2Na/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13;1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13;;;/h5-6,9H,7-8H2,1-4H3;5-6,9H,7-8H2,1-4H3;1H4;;/q-2;;;2*+1
InChIKeyZAJSSBAMSLQZDZ-UHFFFAOYSA-N
MW559.35 g/mol
LogP-0.11
Rot. Bonds1

About disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane

disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane (PubChem CID 162065379) has the molecular formula C29H42BBrNa2O2 and a molecular weight of 559.35 g/mol. Its IUPAC name is disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane.

Molecular Properties

Compound Namedisodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane
PubChem CID162065379
Molecular FormulaC29H42BBrNa2O2
Molecular Weight559.35 g/mol
Exact Mass558.23
IUPAC Namedisodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane
SMILESC.CC1(C)CCC(C)(C)c2cc(B([O-])[O-])ccc21.CC1(C)CCC(C)(C)c2cc(Br)ccc21.[Na+].[Na+]
InChIInChI=1S/C14H19BO2.C14H19Br.CH4.2Na/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13;1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13;;;/h5-6,9H,7-8H2,1-4H3;5-6,9H,7-8H2,1-4H3;1H4;;/q-2;;;2*+1
InChIKeyZAJSSBAMSLQZDZ-UHFFFAOYSA-N
XLogP-0.11
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.35
LogP ≤ 5-0.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane?
The IUPAC name of disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane (CID 162065379) is disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane.
What is the SMILES notation for disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane?
The canonical SMILES for disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane is C.CC1(C)CCC(C)(C)c2cc(B([O-])[O-])ccc21.CC1(C)CCC(C)(C)c2cc(Br)ccc21.[Na+].[Na+].
What is the InChIKey of disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane?
The InChIKey is ZAJSSBAMSLQZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BO2.C14H19Br.CH4.2Na/c1-13(2)7-8-14(3,4)12-9-10(15(16)17)5-6-11(12)13;1-13(2)7-8-14(3,4)12-9-10(15)5-6-11(12)13;;;/h5-6,9H,7-8H2,1-4H3;5-6,9H,7-8H2,1-4H3;1H4;;/q-2;;;2*+1.
What are the key properties of disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane?
disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane has a molecular weight of 559.35 g/mol, XLogP of -0.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;6-bromo-1,1,4,4-tetramethyl-2,3-dihydronaphthalene;dioxido-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)borane;methane is sourced from PubChem (CID 162065379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).