CID 171494660

C29H31BN7 — CID 171494660

IUPAC—
SMILESCC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCC2[B]CN2)cc1
InChIInChI=1S/C27H25BN7.C2H6/c29-25-21(7-4-14-31-25)26-34-23-13-12-22(19-5-2-1-3-6-19)33-27(23)35(26)20-10-8-18(9-11-20)15-30-16-24-28-17-32-24;1-2/h1-14,24,30,32H,15-17H2,(H2,29,31);1-2H3
InChIKeyACCZIVUYGCKKDE-UHFFFAOYSA-N
MW488.43 g/mol
LogP4.44
Rot. Bonds7

About CID 171494660

CID 171494660 (PubChem CID 171494660) has the molecular formula C29H31BN7 and a molecular weight of 488.43 g/mol.

Molecular Properties

Compound NameCID 171494660
PubChem CID171494660
Molecular FormulaC29H31BN7
Molecular Weight488.43 g/mol
Exact Mass488.27
IUPAC Name—
SMILESCC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCC2[B]CN2)cc1
InChIInChI=1S/C27H25BN7.C2H6/c29-25-21(7-4-14-31-25)26-34-23-13-12-22(19-5-2-1-3-6-19)33-27(23)35(26)20-10-8-18(9-11-20)15-30-16-24-28-17-32-24;1-2/h1-14,24,30,32H,15-17H2,(H2,29,31);1-2H3
InChIKeyACCZIVUYGCKKDE-UHFFFAOYSA-N
XLogP4.44
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171494660?
The IUPAC name of CID 171494660 (CID 171494660) is not available.
What is the SMILES notation for CID 171494660?
The canonical SMILES for CID 171494660 is CC.Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CNCC2[B]CN2)cc1.
What is the InChIKey of CID 171494660?
The InChIKey is ACCZIVUYGCKKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BN7.C2H6/c29-25-21(7-4-14-31-25)26-34-23-13-12-22(19-5-2-1-3-6-19)33-27(23)35(26)20-10-8-18(9-11-20)15-30-16-24-28-17-32-24;1-2/h1-14,24,30,32H,15-17H2,(H2,29,31);1-2H3.
What are the key properties of CID 171494660?
CID 171494660 has a molecular weight of 488.43 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171494660 is sourced from PubChem (CID 171494660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).