CID 159985451

C52H68B3Br2O6 — CID 159985451

IUPAC—
SMILESCC1(C)O[B]OC1(C)C.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)c(C)cc1-2.Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)c(C)cc1-2
InChIInChI=1S/C29H40B2O4.C17H16Br2.C6H12BO2/c1-17-13-19-20-14-18(2)24(31-34-28(9,10)29(11,12)35-31)16-22(20)25(3,4)21(19)15-23(17)30-32-26(5,6)27(7,8)33-30;1-9-5-11-12-6-10(2)16(19)8-14(12)17(3,4)13(11)7-15(9)18;1-5(2)6(3,4)9-7-8-5/h13-16H,1-12H3;5-8H,1-4H3;1-4H3
InChIKeyRQKONKLFENNEEH-UHFFFAOYSA-N
MW981.35 g/mol
LogP12.47
Rot. Bonds2

About CID 159985451

CID 159985451 (PubChem CID 159985451) has the molecular formula C52H68B3Br2O6 and a molecular weight of 981.35 g/mol.

Molecular Properties

Compound NameCID 159985451
PubChem CID159985451
Molecular FormulaC52H68B3Br2O6
Molecular Weight981.35 g/mol
Exact Mass979.37
IUPAC Name—
SMILESCC1(C)O[B]OC1(C)C.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)c(C)cc1-2.Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)c(C)cc1-2
InChIInChI=1S/C29H40B2O4.C17H16Br2.C6H12BO2/c1-17-13-19-20-14-18(2)24(31-34-28(9,10)29(11,12)35-31)16-22(20)25(3,4)21(19)15-23(17)30-32-26(5,6)27(7,8)33-30;1-9-5-11-12-6-10(2)16(19)8-14(12)17(3,4)13(11)7-15(9)18;1-5(2)6(3,4)9-7-8-5/h13-16H,1-12H3;5-8H,1-4H3;1-4H3
InChIKeyRQKONKLFENNEEH-UHFFFAOYSA-N
XLogP12.47
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.35
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
2-[5-[5-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,4-dimethylphenyl]-2,4-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162400731
2-(5-bromo-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973228
2-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
2,3,6,7,9,9-hexamethylfluorene
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2-[9-(3,5-dihexylphenyl)-3,6,9-trimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90270791
2-(9-bromo-7,7-dimethylbenzo[c]fluoren-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 143729801
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-bromo-1-methyl-4-methylsulfonylbenzene;methane;4,4,5,5-tetramethyl-2-(2-methyl-5-methylsulfonylphenyl)-1,3,2-dioxaborolane
CID 167573499
4,4,5,5-tetramethyl-2-(12,12,15-trimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-1,3,2-dioxaborolane
CID 58479663
3,7-dibromodibenzofuran;3,7-dibromodibenzothiophene;bis(2,8-dibromo-6,6,12,12-tetramethylindeno[1,2-b]fluorene);2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[2-methyl-4-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 159671247

Frequently Asked Questions

What is the IUPAC name of CID 159985451?
The IUPAC name of CID 159985451 (CID 159985451) is not available.
What is the SMILES notation for CID 159985451?
The canonical SMILES for CID 159985451 is CC1(C)O[B]OC1(C)C.Cc1cc2c(cc1B1OC(C)(C)C(C)(C)O1)C(C)(C)c1cc(B3OC(C)(C)C(C)(C)O3)c(C)cc1-2.Cc1cc2c(cc1Br)C(C)(C)c1cc(Br)c(C)cc1-2.
What is the InChIKey of CID 159985451?
The InChIKey is RQKONKLFENNEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40B2O4.C17H16Br2.C6H12BO2/c1-17-13-19-20-14-18(2)24(31-34-28(9,10)29(11,12)35-31)16-22(20)25(3,4)21(19)15-23(17)30-32-26(5,6)27(7,8)33-30;1-9-5-11-12-6-10(2)16(19)8-14(12)17(3,4)13(11)7-15(9)18;1-5(2)6(3,4)9-7-8-5/h13-16H,1-12H3;5-8H,1-4H3;1-4H3.
What are the key properties of CID 159985451?
CID 159985451 has a molecular weight of 981.35 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159985451 is sourced from PubChem (CID 159985451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).