CID 157061212

C38H41B2BrN6O2 — CID 157061212

IUPAC—
SMILESCc1ncc(-c2ccccc2)c2cc(CN3CCN([B]C=O)CC3)ccc12.Cc1ncc(Br)c2cc(CN3CCN([B]C=O)CC3)ccc12
InChIInChI=1S/C22H23BN3O.C16H18BBrN3O/c1-17-20-8-7-18(15-25-9-11-26(12-10-25)23-16-27)13-21(20)22(14-24-17)19-5-3-2-4-6-19;1-12-14-3-2-13(8-15(14)16(18)9-19-12)10-20-4-6-21(7-5-20)17-11-22/h2-8,13-14,16H,9-12,15H2,1H3;2-3,8-9,11H,4-7,10H2,1H3
InChIKeyYXERPWVOEYTWHR-UHFFFAOYSA-N
MW715.31 g/mol
LogP5.37
Rot. Bonds9

About CID 157061212

CID 157061212 (PubChem CID 157061212) has the molecular formula C38H41B2BrN6O2 and a molecular weight of 715.31 g/mol.

Molecular Properties

Compound NameCID 157061212
PubChem CID157061212
Molecular FormulaC38H41B2BrN6O2
Molecular Weight715.31 g/mol
Exact Mass714.27
IUPAC Name—
SMILESCc1ncc(-c2ccccc2)c2cc(CN3CCN([B]C=O)CC3)ccc12.Cc1ncc(Br)c2cc(CN3CCN([B]C=O)CC3)ccc12
InChIInChI=1S/C22H23BN3O.C16H18BBrN3O/c1-17-20-8-7-18(15-25-9-11-26(12-10-25)23-16-27)13-21(20)22(14-24-17)19-5-3-2-4-6-19;1-12-14-3-2-13(8-15(14)16(18)9-19-12)10-20-4-6-21(7-5-20)17-11-22/h2-8,13-14,16H,9-12,15H2,1H3;2-3,8-9,11H,4-7,10H2,1H3
InChIKeyYXERPWVOEYTWHR-UHFFFAOYSA-N
XLogP5.37
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.31
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157061212?
The IUPAC name of CID 157061212 (CID 157061212) is not available.
What is the SMILES notation for CID 157061212?
The canonical SMILES for CID 157061212 is Cc1ncc(-c2ccccc2)c2cc(CN3CCN([B]C=O)CC3)ccc12.Cc1ncc(Br)c2cc(CN3CCN([B]C=O)CC3)ccc12.
What is the InChIKey of CID 157061212?
The InChIKey is YXERPWVOEYTWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN3O.C16H18BBrN3O/c1-17-20-8-7-18(15-25-9-11-26(12-10-25)23-16-27)13-21(20)22(14-24-17)19-5-3-2-4-6-19;1-12-14-3-2-13(8-15(14)16(18)9-19-12)10-20-4-6-21(7-5-20)17-11-22/h2-8,13-14,16H,9-12,15H2,1H3;2-3,8-9,11H,4-7,10H2,1H3.
What are the key properties of CID 157061212?
CID 157061212 has a molecular weight of 715.31 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157061212 is sourced from PubChem (CID 157061212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).