CID 172937696

C44H54B11N4O4 — CID 172937696

IUPAC—
SMILESCC(C)(C)c1cc(-c2nc(-c3ccccc3)no2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1.O/N=C/c1ccccc1.[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H26N2O2.C15H21NO.C7H7NO.B11/c1-21(2,3)15-12-16(18(25)17(13-15)22(4,5)6)20-23-19(24-26-20)14-10-8-7-9-11-14;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;9-8-6-7-4-2-1-3-5-7;1-7-10(6)11(8(2)3)9(4)5/h7-13,25H,1-6H3;7-8,17H,1-6H3;1-6,9H;/b;;8-6+;
InChIKeyNYNAGBGYAZPBDG-YTYDRTLMSA-N
MW821.87 g/mol
LogP6.87
Rot. Bonds7

About CID 172937696

CID 172937696 (PubChem CID 172937696) has the molecular formula C44H54B11N4O4 and a molecular weight of 821.87 g/mol.

Molecular Properties

Compound NameCID 172937696
PubChem CID172937696
Molecular FormulaC44H54B11N4O4
Molecular Weight821.87 g/mol
Exact Mass823.52
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2nc(-c3ccccc3)no2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1.O/N=C/c1ccccc1.[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C22H26N2O2.C15H21NO.C7H7NO.B11/c1-21(2,3)15-12-16(18(25)17(13-15)22(4,5)6)20-23-19(24-26-20)14-10-8-7-9-11-14;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;9-8-6-7-4-2-1-3-5-7;1-7-10(6)11(8(2)3)9(4)5/h7-13,25H,1-6H3;7-8,17H,1-6H3;1-6,9H;/b;;8-6+;
InChIKeyNYNAGBGYAZPBDG-YTYDRTLMSA-N
XLogP6.87
TPSA135.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.87
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-phenylphenol;titanium
CID 175919247
2,4-ditert-butyl-6-[5-[(2-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenol
CID 135981466
3,5-ditert-butyl-2-hydroxybenzonitrile;2,4-ditert-butyl-6-(2H-tetrazol-5-yl)phenol
CID 159715166
5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303
3-methyl-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzonitrile
CID 103827436
[3-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]cyanamide
CID 135419219
3-(4-tert-butylphenyl)-5-[2-[(S)-methylsulfinyl]phenyl]-1,2,4-oxadiazole
CID 40521783
CID 172975787
CID 172975787
CID 172985467
CID 172985467
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol
CID 3530551
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophene-3-carbonitrile
CID 104656670

Frequently Asked Questions

What is the IUPAC name of CID 172937696?
The IUPAC name of CID 172937696 (CID 172937696) is not available.
What is the SMILES notation for CID 172937696?
The canonical SMILES for CID 172937696 is CC(C)(C)c1cc(-c2nc(-c3ccccc3)no2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(C#N)c(O)c(C(C)(C)C)c1.O/N=C/c1ccccc1.[B][B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 172937696?
The InChIKey is NYNAGBGYAZPBDG-YTYDRTLMSA-N. The full InChI is InChI=1S/C22H26N2O2.C15H21NO.C7H7NO.B11/c1-21(2,3)15-12-16(18(25)17(13-15)22(4,5)6)20-23-19(24-26-20)14-10-8-7-9-11-14;1-14(2,3)11-7-10(9-16)13(17)12(8-11)15(4,5)6;9-8-6-7-4-2-1-3-5-7;1-7-10(6)11(8(2)3)9(4)5/h7-13,25H,1-6H3;7-8,17H,1-6H3;1-6,9H;/b;;8-6+;.
What are the key properties of CID 172937696?
CID 172937696 has a molecular weight of 821.87 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172937696 is sourced from PubChem (CID 172937696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).