CID 172574566

C28H31B2N7O6 — CID 172574566

IUPAC—
SMILES[B]C(O)(O)N(Cc1cc(-c2cc3nc(N4C=CC(c5cccc(C)c5)N4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O
InChIInChI=1S/C28H31B2N7O6/c1-17-4-3-5-18(12-17)20-6-7-36(33-20)25-15-23(35-8-10-42-11-9-35)26-22(31-25)14-24(43-26)21-13-19(34(2)32-21)16-37(27(29,38)39)28(30,40)41/h3-7,12-15,20,33,38-41H,8-11,16H2,1-2H3
InChIKeySEYBLTAREZWAFB-UHFFFAOYSA-N
MW583.22 g/mol
LogP0.28
Rot. Bonds8

About CID 172574566

CID 172574566 (PubChem CID 172574566) has the molecular formula C28H31B2N7O6 and a molecular weight of 583.22 g/mol.

Molecular Properties

Compound NameCID 172574566
PubChem CID172574566
Molecular FormulaC28H31B2N7O6
Molecular Weight583.22 g/mol
Exact Mass583.25
IUPAC Name—
SMILES[B]C(O)(O)N(Cc1cc(-c2cc3nc(N4C=CC(c5cccc(C)c5)N4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O
InChIInChI=1S/C28H31B2N7O6/c1-17-4-3-5-18(12-17)20-6-7-36(33-20)25-15-23(35-8-10-42-11-9-35)26-22(31-25)14-24(43-26)21-13-19(34(2)32-21)16-37(27(29,38)39)28(30,40)41/h3-7,12-15,20,33,38-41H,8-11,16H2,1-2H3
InChIKeySEYBLTAREZWAFB-UHFFFAOYSA-N
XLogP0.28
TPSA155.75 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.22
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172574566?
The IUPAC name of CID 172574566 (CID 172574566) is not available.
What is the SMILES notation for CID 172574566?
The canonical SMILES for CID 172574566 is [B]C(O)(O)N(Cc1cc(-c2cc3nc(N4C=CC(c5cccc(C)c5)N4)cc(N4CCOCC4)c3o2)nn1C)C([B])(O)O.
What is the InChIKey of CID 172574566?
The InChIKey is SEYBLTAREZWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31B2N7O6/c1-17-4-3-5-18(12-17)20-6-7-36(33-20)25-15-23(35-8-10-42-11-9-35)26-22(31-25)14-24(43-26)21-13-19(34(2)32-21)16-37(27(29,38)39)28(30,40)41/h3-7,12-15,20,33,38-41H,8-11,16H2,1-2H3.
What are the key properties of CID 172574566?
CID 172574566 has a molecular weight of 583.22 g/mol, XLogP of 0.28, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172574566 is sourced from PubChem (CID 172574566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).