CID 58038905

C32H33B2F2N4O6+2 — CID 58038905

IUPAC—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2O[B]O)c1
InChIInChI=1S/C32H31B2F2N4O6/c1-21(2)31(41)37-10-4-11-38-32(42)26-13-23(17-40(20-26)19-25-15-28(36)7-9-30(25)46-33-43)22-5-3-12-39(16-22)18-24-14-27(35)6-8-29(24)34(44)45/h3,5-9,12-17,20,43-45H,1,4,10-11,18-19H2,2H3/p+2
InChIKeyKBLQPZVTGNNDNB-UHFFFAOYSA-P
MW629.26 g/mol
LogP0.70
Rot. Bonds14

About CID 58038905

CID 58038905 (PubChem CID 58038905) has the molecular formula C32H33B2F2N4O6+2 and a molecular weight of 629.26 g/mol.

Molecular Properties

Compound NameCID 58038905
PubChem CID58038905
Molecular FormulaC32H33B2F2N4O6+2
Molecular Weight629.26 g/mol
Exact Mass629.25
IUPAC Name—
SMILESC=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2O[B]O)c1
InChIInChI=1S/C32H31B2F2N4O6/c1-21(2)31(41)37-10-4-11-38-32(42)26-13-23(17-40(20-26)19-25-15-28(36)7-9-30(25)46-33-43)22-5-3-12-39(16-22)18-24-14-27(35)6-8-29(24)34(44)45/h3,5-9,12-17,20,43-45H,1,4,10-11,18-19H2,2H3/p+2
InChIKeyKBLQPZVTGNNDNB-UHFFFAOYSA-P
XLogP0.70
TPSA135.88 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.26
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58038905?
The IUPAC name of CID 58038905 (CID 58038905) is not available.
What is the SMILES notation for CID 58038905?
The canonical SMILES for CID 58038905 is C=C(C)C(=O)NCCCNC(=O)c1cc(-c2ccc[n+](Cc3cc(F)ccc3B(O)O)c2)c[n+](Cc2cc(F)ccc2O[B]O)c1.
What is the InChIKey of CID 58038905?
The InChIKey is KBLQPZVTGNNDNB-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H31B2F2N4O6/c1-21(2)31(41)37-10-4-11-38-32(42)26-13-23(17-40(20-26)19-25-15-28(36)7-9-30(25)46-33-43)22-5-3-12-39(16-22)18-24-14-27(35)6-8-29(24)34(44)45/h3,5-9,12-17,20,43-45H,1,4,10-11,18-19H2,2H3/p+2.
What are the key properties of CID 58038905?
CID 58038905 has a molecular weight of 629.26 g/mol, XLogP of 0.70, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58038905 is sourced from PubChem (CID 58038905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).