CID 158115670

C35H45BN9 — CID 158115670

IUPAC—
SMILESC1CN=C2NCCCN2C1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.N/C(=N\c1ccccc1)Nc1ccccc1.[2H][B][3H]
InChIInChI=1S/C15H17N3.C13H13N3.C7H13N3.BH2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-8-7-9-4-2-6-10(7)5-1;/h3-10H,1-2H3,(H3,16,17,18);1-10H,(H3,14,15,16);1-6H2,(H,8,9);1H2/i;;;1TD
InChIKeyKQZSRWBAEATJHG-PPQSCVLNSA-N
MW605.63 g/mol
LogP5.23
Rot. Bonds4

About CID 158115670

CID 158115670 (PubChem CID 158115670) has the molecular formula C35H45BN9 and a molecular weight of 605.63 g/mol.

Molecular Properties

Compound NameCID 158115670
PubChem CID158115670
Molecular FormulaC35H45BN9
Molecular Weight605.63 g/mol
Exact Mass605.40
IUPAC Name—
SMILESC1CN=C2NCCCN2C1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.N/C(=N\c1ccccc1)Nc1ccccc1.[2H][B][3H]
InChIInChI=1S/C15H17N3.C13H13N3.C7H13N3.BH2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-8-7-9-4-2-6-10(7)5-1;/h3-10H,1-2H3,(H3,16,17,18);1-10H,(H3,14,15,16);1-6H2,(H,8,9);1H2/i;;;1TD
InChIKeyKQZSRWBAEATJHG-PPQSCVLNSA-N
XLogP5.23
TPSA128.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.63
LogP ≤ 55.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze CID 158115670 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2-bis(2-methylphenyl)guanidine;1,2-diphenylguanidine
CID 160707040
acetic acid;1,2-bis(2-methylphenyl)guanidine
CID 160854655
1-[[N'-(2-methylphenyl)carbamimidoyl]amino]-2,3-diphenylguanidine
CID 57051109
zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
CID 172780752
2-(2-methylpyrimidin-4-yl)-1-phenylguanidine
CID 70039227
2-[(4S)-2-[[amino(anilino)methylidene]amino]-5-oxo-1,4-dihydroimidazol-4-yl]-N-(2-methylphenyl)acetamide
CID 29158251
(NZ)-N-[anilino-(2-methylphenyl)methylidene]-N'-phenylpyrrolidine-1-carboximidamide
CID 22388670
1-amino-1,2,3-tris(2-methylphenyl)guanidine
CID 67749783
N'-(2-methylphenyl)cyclopropanecarboximidamide
CID 63178826
N-(2-methylphenyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852671
2-(azepan-1-yl)-N-(2-methylphenyl)pyrimidine-5-carboxamide
CID 109264957
N-(2-methylphenyl)-6-pyrrolidin-1-ylpyridazine-3-carboxamide
CID 109111795

Frequently Asked Questions

What is the IUPAC name of CID 158115670?
The IUPAC name of CID 158115670 (CID 158115670) is not available.
What is the SMILES notation for CID 158115670?
The canonical SMILES for CID 158115670 is C1CN=C2NCCCN2C1.Cc1ccccc1/N=C(\N)Nc1ccccc1C.N/C(=N\c1ccccc1)Nc1ccccc1.[2H][B][3H].
What is the InChIKey of CID 158115670?
The InChIKey is KQZSRWBAEATJHG-PPQSCVLNSA-N. The full InChI is InChI=1S/C15H17N3.C13H13N3.C7H13N3.BH2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-3-8-7-9-4-2-6-10(7)5-1;/h3-10H,1-2H3,(H3,16,17,18);1-10H,(H3,14,15,16);1-6H2,(H,8,9);1H2/i;;;1TD.
What are the key properties of CID 158115670?
CID 158115670 has a molecular weight of 605.63 g/mol, XLogP of 5.23, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158115670 is sourced from PubChem (CID 158115670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).