CID 158008377

C16H22B7N4 — CID 158008377

IUPAC—
SMILESC.Cc1ccc(N)c(N)c1.Cc1ccc2nc[nH]c2c1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C8H8N2.C7H10N2.CH4.B7/c1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(8)7(9)4-5;;1-5-7(4)6(2)3/h2-5H,1H3,(H,9,10);2-4H,8-9H2,1H3;1H4;
InChIKeyZYJIUNVIAJFRFT-UHFFFAOYSA-N
MW346.06 g/mol
LogP1.00
Rot. Bonds2

About CID 158008377

CID 158008377 (PubChem CID 158008377) has the molecular formula C16H22B7N4 and a molecular weight of 346.06 g/mol.

Molecular Properties

Compound NameCID 158008377
PubChem CID158008377
Molecular FormulaC16H22B7N4
Molecular Weight346.06 g/mol
Exact Mass347.25
IUPAC Name—
SMILESC.Cc1ccc(N)c(N)c1.Cc1ccc2nc[nH]c2c1.[B][B]B([B])B([B])[B]
InChIInChI=1S/C8H8N2.C7H10N2.CH4.B7/c1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(8)7(9)4-5;;1-5-7(4)6(2)3/h2-5H,1H3,(H,9,10);2-4H,8-9H2,1H3;1H4;
InChIKeyZYJIUNVIAJFRFT-UHFFFAOYSA-N
XLogP1.00
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.06
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-benzimidazole;4-methylbenzene-1,2-diamine
CID 174882419
dibromolead;6-methyl-1H-benzimidazole
CID 175410470
1-N-(3H-benzimidazol-5-ylmethyl)-1-N,4-dimethylbenzene-1,2-diamine
CID 115125097
6-methyl-1H-benzimidazole;2-nitro-1H-imidazole
CID 159525910
4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole
CID 159077762
4-N-(3H-benzimidazol-5-yl)-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123826
4-(3H-benzimidazol-5-yloxy)aniline
CID 18375963
4-(3H-benzimidazol-5-ylsulfanyl)aniline
CID 13484920
N'-amino-3H-benzimidazole-5-carboximidamide
CID 58433226
(3,5-dimethylphenyl) 3H-benzimidazole-5-carboxylate
CID 18847497
butane;4-methylbenzene-1,2-diamine
CID 138693326
2-(3H-benzimidazol-5-yliminomethyl)-4-methylphenol
CID 135988522

Frequently Asked Questions

What is the IUPAC name of CID 158008377?
The IUPAC name of CID 158008377 (CID 158008377) is not available.
What is the SMILES notation for CID 158008377?
The canonical SMILES for CID 158008377 is C.Cc1ccc(N)c(N)c1.Cc1ccc2nc[nH]c2c1.[B][B]B([B])B([B])[B].
What is the InChIKey of CID 158008377?
The InChIKey is ZYJIUNVIAJFRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2.C7H10N2.CH4.B7/c1-6-2-3-7-8(4-6)10-5-9-7;1-5-2-3-6(8)7(9)4-5;;1-5-7(4)6(2)3/h2-5H,1H3,(H,9,10);2-4H,8-9H2,1H3;1H4;.
What are the key properties of CID 158008377?
CID 158008377 has a molecular weight of 346.06 g/mol, XLogP of 1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158008377 is sourced from PubChem (CID 158008377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).