CID 160797248

C30H32BN7O — CID 160797248

IUPAC—
SMILESO=C(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1ncccn1)Cc1nc2ccccc2[nH]1.[2H][B]
InChIInChI=1S/C30H31N7O.BH/c38-29(25-14-12-24(13-15-25)21-31-20-23-8-2-1-3-9-23)37(19-7-18-34-30-32-16-6-17-33-30)22-28-35-26-10-4-5-11-27(26)36-28;/h1-6,8-17,31H,7,18-22H2,(H,35,36)(H,32,33,34);1H/i;1D
InChIKeyWAZFVVNJZPENJR-DIYDOPDJSA-N
MW518.45 g/mol
LogP4.14
Rot. Bonds12

About CID 160797248

CID 160797248 (PubChem CID 160797248) has the molecular formula C30H32BN7O and a molecular weight of 518.45 g/mol.

Molecular Properties

Compound NameCID 160797248
PubChem CID160797248
Molecular FormulaC30H32BN7O
Molecular Weight518.45 g/mol
Exact Mass518.28
IUPAC Name—
SMILESO=C(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1ncccn1)Cc1nc2ccccc2[nH]1.[2H][B]
InChIInChI=1S/C30H31N7O.BH/c38-29(25-14-12-24(13-15-25)21-31-20-23-8-2-1-3-9-23)37(19-7-18-34-30-32-16-6-17-33-30)22-28-35-26-10-4-5-11-27(26)36-28;/h1-6,8-17,31H,7,18-22H2,(H,35,36)(H,32,33,34);1H/i;1D
InChIKeyWAZFVVNJZPENJR-DIYDOPDJSA-N
XLogP4.14
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 160797248?
The IUPAC name of CID 160797248 (CID 160797248) is not available.
What is the SMILES notation for CID 160797248?
The canonical SMILES for CID 160797248 is O=C(c1ccc(CNCc2ccccc2)cc1)N(CCCNc1ncccn1)Cc1nc2ccccc2[nH]1.[2H][B].
What is the InChIKey of CID 160797248?
The InChIKey is WAZFVVNJZPENJR-DIYDOPDJSA-N. The full InChI is InChI=1S/C30H31N7O.BH/c38-29(25-14-12-24(13-15-25)21-31-20-23-8-2-1-3-9-23)37(19-7-18-34-30-32-16-6-17-33-30)22-28-35-26-10-4-5-11-27(26)36-28;/h1-6,8-17,31H,7,18-22H2,(H,35,36)(H,32,33,34);1H/i;1D.
What are the key properties of CID 160797248?
CID 160797248 has a molecular weight of 518.45 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160797248 is sourced from PubChem (CID 160797248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).