CID 59583339

C40H31B2N2O4+2 — CID 59583339

IUPAC—
SMILESO[B]Oc1ccccc1C[n+]1c2ccccc2c(-c2c3ccccc3[n+](Cc3ccccc3B(O)O)c3ccccc23)c2ccccc21
InChIInChI=1S/C40H31B2N2O4/c45-41-48-38-24-12-2-14-28(38)26-44-36-22-10-5-17-31(36)40(32-18-6-11-23-37(32)44)39-29-15-3-8-20-34(29)43(35-21-9-4-16-30(35)39)25-27-13-1-7-19-33(27)42(46)47/h1-24,45-47H,25-26H2/q+2
InChIKeyPTYSCSQAQSLQNS-UHFFFAOYSA-N
MW625.32 g/mol
LogP5.22
Rot. Bonds8

About CID 59583339

CID 59583339 (PubChem CID 59583339) has the molecular formula C40H31B2N2O4+2 and a molecular weight of 625.32 g/mol.

Molecular Properties

Compound NameCID 59583339
PubChem CID59583339
Molecular FormulaC40H31B2N2O4+2
Molecular Weight625.32 g/mol
Exact Mass625.25
IUPAC Name—
SMILESO[B]Oc1ccccc1C[n+]1c2ccccc2c(-c2c3ccccc3[n+](Cc3ccccc3B(O)O)c3ccccc23)c2ccccc21
InChIInChI=1S/C40H31B2N2O4/c45-41-48-38-24-12-2-14-28(38)26-44-36-22-10-5-17-31(36)40(32-18-6-11-23-37(32)44)39-29-15-3-8-20-34(29)43(35-21-9-4-16-30(35)39)25-27-13-1-7-19-33(27)42(46)47/h1-24,45-47H,25-26H2/q+2
InChIKeyPTYSCSQAQSLQNS-UHFFFAOYSA-N
XLogP5.22
TPSA77.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.32
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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 59583339?
The IUPAC name of CID 59583339 (CID 59583339) is not available.
What is the SMILES notation for CID 59583339?
The canonical SMILES for CID 59583339 is O[B]Oc1ccccc1C[n+]1c2ccccc2c(-c2c3ccccc3[n+](Cc3ccccc3B(O)O)c3ccccc23)c2ccccc21.
What is the InChIKey of CID 59583339?
The InChIKey is PTYSCSQAQSLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31B2N2O4/c45-41-48-38-24-12-2-14-28(38)26-44-36-22-10-5-17-31(36)40(32-18-6-11-23-37(32)44)39-29-15-3-8-20-34(29)43(35-21-9-4-16-30(35)39)25-27-13-1-7-19-33(27)42(46)47/h1-24,45-47H,25-26H2/q+2.
What are the key properties of CID 59583339?
CID 59583339 has a molecular weight of 625.32 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59583339 is sourced from PubChem (CID 59583339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).