CID 164782707

C60H48B2N8O — CID 164782707

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(/C6=C/C=C\N/C=C\C=C/[B]6)cccc5/C5=C/C=C\N/C=C\C=C/[B]5)c5ccccc54)cc(-c4ccccc4)n3)cc1n2C1Nc2ccccc2N1C([2H])([2H])[2H]
InChIInChI=1S/C60H48B2N8O/c1-67-54-27-8-6-25-51(54)66-60(67)70-53-26-7-5-20-45(53)46-31-30-44(40-57(46)70)71-58-39-43(38-52(65-58)42-18-3-2-4-19-42)68-41-69(56-29-10-9-28-55(56)68)59-47(49-23-16-36-63-34-13-11-32-61-49)21-15-22-48(59)50-24-17-37-64-35-14-12-33-62-50/h2-40,60,63-64,66H,41H2,1H3/b32-11-,33-12-,34-13-,35-14-,36-16-,37-17-,49-23-,50-24-/i1D3,5D,7D,20D,26D
InChIKeyBRMUONOZDYGLFY-QSWVBQSTSA-N
MW925.77 g/mol
LogP13.29
Rot. Bonds9

About CID 164782707

CID 164782707 (PubChem CID 164782707) has the molecular formula C60H48B2N8O and a molecular weight of 925.77 g/mol.

Molecular Properties

Compound NameCID 164782707
PubChem CID164782707
Molecular FormulaC60H48B2N8O
Molecular Weight925.77 g/mol
Exact Mass925.46
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(/C6=C/C=C\N/C=C\C=C/[B]6)cccc5/C5=C/C=C\N/C=C\C=C/[B]5)c5ccccc54)cc(-c4ccccc4)n3)cc1n2C1Nc2ccccc2N1C([2H])([2H])[2H]
InChIInChI=1S/C60H48B2N8O/c1-67-54-27-8-6-25-51(54)66-60(67)70-53-26-7-5-20-45(53)46-31-30-44(40-57(46)70)71-58-39-43(38-52(65-58)42-18-3-2-4-19-42)68-41-69(56-29-10-9-28-55(56)68)59-47(49-23-16-36-63-34-13-11-32-61-49)21-15-22-48(59)50-24-17-37-64-35-14-12-33-62-50/h2-40,60,63-64,66H,41H2,1H3/b32-11-,33-12-,34-13-,35-14-,36-16-,37-17-,49-23-,50-24-/i1D3,5D,7D,20D,26D
InChIKeyBRMUONOZDYGLFY-QSWVBQSTSA-N
XLogP13.29
TPSA72.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.77
LogP ≤ 513.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 164782745
CID 164782745
CID 164782786
CID 164782786
CID 164782679
CID 164782679
CID 164782669
CID 164782669
CID 164782749
CID 164782749
CID 164782761
CID 164782761
CID 164782831
CID 164782831
7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole
CID 164749805
9-(4-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-(4-deuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 164749763
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-methyl-2H-benzimidazol-1-yl)-6-phenyl-2-pyridinyl]oxy]carbazole
CID 168848689
7-[3-[3-(4-tert-butyl-3,5-dideuterio-2,6-diphenylphenyl)-2H-benzimidazol-1-yl]-5-(2,6-ditert-butylphenyl)phenoxy]-1,2,3,4-tetradeuterio-9-[1-(trideuteriomethyl)benzimidazol-2-yl]carbazole
CID 164749773
9-(5-tert-butyl-2-pyridinyl)-1,2,3,4-tetradeuterio-7-[3-[3-[2-phenyl-6-[2-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]phenyl]phenyl]-2H-benzimidazol-1-yl]phenoxy]carbazole
CID 177082892

Frequently Asked Questions

What is the IUPAC name of CID 164782707?
The IUPAC name of CID 164782707 (CID 164782707) is not available.
What is the SMILES notation for CID 164782707?
The canonical SMILES for CID 164782707 is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccc(Oc3cc(N4CN(c5c(/C6=C/C=C\N/C=C\C=C/[B]6)cccc5/C5=C/C=C\N/C=C\C=C/[B]5)c5ccccc54)cc(-c4ccccc4)n3)cc1n2C1Nc2ccccc2N1C([2H])([2H])[2H].
What is the InChIKey of CID 164782707?
The InChIKey is BRMUONOZDYGLFY-QSWVBQSTSA-N. The full InChI is InChI=1S/C60H48B2N8O/c1-67-54-27-8-6-25-51(54)66-60(67)70-53-26-7-5-20-45(53)46-31-30-44(40-57(46)70)71-58-39-43(38-52(65-58)42-18-3-2-4-19-42)68-41-69(56-29-10-9-28-55(56)68)59-47(49-23-16-36-63-34-13-11-32-61-49)21-15-22-48(59)50-24-17-37-64-35-14-12-33-62-50/h2-40,60,63-64,66H,41H2,1H3/b32-11-,33-12-,34-13-,35-14-,36-16-,37-17-,49-23-,50-24-/i1D3,5D,7D,20D,26D.
What are the key properties of CID 164782707?
CID 164782707 has a molecular weight of 925.77 g/mol, XLogP of 13.29, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164782707 is sourced from PubChem (CID 164782707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).