CID 159649825

C38H44B3BrCl2F2N8O4 — CID 159649825

IUPAC—
SMILESCC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cc(Cl)cc(N3CCN([B]C=O)CC3)c2)cc1F.O=C[B]N1CCN(c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C16H16BClFN4O.C11H12BBrClN2O.C11H16BFN2O2/c18-13-5-11(12-7-15(19)16(20)21-9-12)6-14(8-13)22-1-3-23(4-2-22)17-10-24;13-9-5-10(14)7-11(6-9)15-1-3-16(4-2-15)12-8-17;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7/h5-10H,1-4H2,(H2,20,21);5-8H,1-4H2;5-6H,1-4H3,(H2,14,15)
InChIKeyYFBWCHVHGVOFJN-UHFFFAOYSA-N
MW898.06 g/mol
LogP5.19
Rot. Bonds8

About CID 159649825

CID 159649825 (PubChem CID 159649825) has the molecular formula C38H44B3BrCl2F2N8O4 and a molecular weight of 898.06 g/mol.

Molecular Properties

Compound NameCID 159649825
PubChem CID159649825
Molecular FormulaC38H44B3BrCl2F2N8O4
Molecular Weight898.06 g/mol
Exact Mass896.23
IUPAC Name—
SMILESCC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cc(Cl)cc(N3CCN([B]C=O)CC3)c2)cc1F.O=C[B]N1CCN(c2cc(Cl)cc(Br)c2)CC1
InChIInChI=1S/C16H16BClFN4O.C11H12BBrClN2O.C11H16BFN2O2/c18-13-5-11(12-7-15(19)16(20)21-9-12)6-14(8-13)22-1-3-23(4-2-22)17-10-24;13-9-5-10(14)7-11(6-9)15-1-3-16(4-2-15)12-8-17;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7/h5-10H,1-4H2,(H2,20,21);5-8H,1-4H2;5-6H,1-4H3,(H2,14,15)
InChIKeyYFBWCHVHGVOFJN-UHFFFAOYSA-N
XLogP5.19
TPSA143.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.06
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 159649825?
The IUPAC name of CID 159649825 (CID 159649825) is not available.
What is the SMILES notation for CID 159649825?
The canonical SMILES for CID 159649825 is CC1(C)OB(c2cnc(N)c(F)c2)OC1(C)C.Nc1ncc(-c2cc(Cl)cc(N3CCN([B]C=O)CC3)c2)cc1F.O=C[B]N1CCN(c2cc(Cl)cc(Br)c2)CC1.
What is the InChIKey of CID 159649825?
The InChIKey is YFBWCHVHGVOFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BClFN4O.C11H12BBrClN2O.C11H16BFN2O2/c18-13-5-11(12-7-15(19)16(20)21-9-12)6-14(8-13)22-1-3-23(4-2-22)17-10-24;13-9-5-10(14)7-11(6-9)15-1-3-16(4-2-15)12-8-17;1-10(2)11(3,4)17-12(16-10)7-5-8(13)9(14)15-6-7/h5-10H,1-4H2,(H2,20,21);5-8H,1-4H2;5-6H,1-4H3,(H2,14,15).
What are the key properties of CID 159649825?
CID 159649825 has a molecular weight of 898.06 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159649825 is sourced from PubChem (CID 159649825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).