2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane

C52H48B2Br2O4 — CID 157286139

IUPAC2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESBrc1cc2ccccc2cc1-c1cc2ccccc2cc1Br.CC1(C)OB(c2cc3ccccc3cc2-c2cc3ccccc3cc2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H36B2O4.C20H12Br2/c1-29(2)30(3,4)36-33(35-29)27-19-23-15-11-9-13-21(23)17-25(27)26-18-22-14-10-12-16-24(22)20-28(26)34-37-31(5,6)32(7,8)38-34;21-19-11-15-7-3-1-5-13(15)9-17(19)18-10-14-6-2-4-8-16(14)12-20(18)22/h9-20H,1-8H3;1-12H
InChIKeyBAGHJDVOSIQILA-UHFFFAOYSA-N
MW918.38 g/mol
LogP13.44
Rot. Bonds4

About 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane

2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane (PubChem CID 157286139) has the molecular formula C52H48B2Br2O4 and a molecular weight of 918.38 g/mol. Its IUPAC name is 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane
PubChem CID157286139
Molecular FormulaC52H48B2Br2O4
Molecular Weight918.38 g/mol
Exact Mass916.21
IUPAC Name2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane
SMILESBrc1cc2ccccc2cc1-c1cc2ccccc2cc1Br.CC1(C)OB(c2cc3ccccc3cc2-c2cc3ccccc3cc2B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C32H36B2O4.C20H12Br2/c1-29(2)30(3,4)36-33(35-29)27-19-23-15-11-9-13-21(23)17-25(27)26-18-22-14-10-12-16-24(22)20-28(26)34-37-31(5,6)32(7,8)38-34;21-19-11-15-7-3-1-5-13(15)9-17(19)18-10-14-6-2-4-8-16(14)12-20(18)22/h9-20H,1-8H3;1-12H
InChIKeyBAGHJDVOSIQILA-UHFFFAOYSA-N
XLogP13.44
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.38
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane (CID 157286139) is 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane is Brc1cc2ccccc2cc1-c1cc2ccccc2cc1Br.CC1(C)OB(c2cc3ccccc3cc2-c2cc3ccccc3cc2B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is BAGHJDVOSIQILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36B2O4.C20H12Br2/c1-29(2)30(3,4)36-33(35-29)27-19-23-15-11-9-13-21(23)17-25(27)26-18-22-14-10-12-16-24(22)20-28(26)34-37-31(5,6)32(7,8)38-34;21-19-11-15-7-3-1-5-13(15)9-17(19)18-10-14-6-2-4-8-16(14)12-20(18)22/h9-20H,1-8H3;1-12H.
What are the key properties of 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane?
2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 918.38 g/mol, XLogP of 13.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(3-bromonaphthalen-2-yl)naphthalene;4,4,5,5-tetramethyl-2-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]naphthalen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 157286139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).