CID 58621526

C47H50N5O4Re- — CID 58621526

IUPAC—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCO2
InChIInChI=1S/C47H50N5O4.Re/c1-3-7-15-30-55-46-33-47(39(41-19-10-12-27-49-41)32-38(46)40-18-9-11-26-48-40)56-31-16-8-4-2-6-14-29-54-37-23-25-43(51-35-37)45-21-17-20-44(52-45)42-24-22-36(34-50-42)53-28-13-5-1;/h9-12,17-27,33-35H,1-8,13-16,28-31H2;/q-1;
InChIKeyZHYNKZICQGSYFR-UHFFFAOYSA-N
MW935.15 g/mol
LogP11.04
Rot. Bonds2

About CID 58621526

CID 58621526 (PubChem CID 58621526) has the molecular formula C47H50N5O4Re- and a molecular weight of 935.15 g/mol.

Molecular Properties

Compound NameCID 58621526
PubChem CID58621526
Molecular FormulaC47H50N5O4Re-
Molecular Weight935.15 g/mol
Exact Mass935.34
IUPAC Name—
SMILES[Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCO2
InChIInChI=1S/C47H50N5O4.Re/c1-3-7-15-30-55-46-33-47(39(41-19-10-12-27-49-41)32-38(46)40-18-9-11-26-48-40)56-31-16-8-4-2-6-14-29-54-37-23-25-43(51-35-37)45-21-17-20-44(52-45)42-24-22-36(34-50-42)53-28-13-5-1;/h9-12,17-27,33-35H,1-8,13-16,28-31H2;/q-1;
InChIKeyZHYNKZICQGSYFR-UHFFFAOYSA-N
XLogP11.04
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 511.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58621526?
The IUPAC name of CID 58621526 (CID 58621526) is not available.
What is the SMILES notation for CID 58621526?
The canonical SMILES for CID 58621526 is [Re].[c-]1c(-c2ccccn2)c2cc(c1-c1ccccn1)OCCCCCCCCOc1ccc(nc1)-c1cccc(n1)-c1ccc(cn1)OCCCCCCCCO2.
What is the InChIKey of CID 58621526?
The InChIKey is ZHYNKZICQGSYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N5O4.Re/c1-3-7-15-30-55-46-33-47(39(41-19-10-12-27-49-41)32-38(46)40-18-9-11-26-48-40)56-31-16-8-4-2-6-14-29-54-37-23-25-43(51-35-37)45-21-17-20-44(52-45)42-24-22-36(34-50-42)53-28-13-5-1;/h9-12,17-27,33-35H,1-8,13-16,28-31H2;/q-1;.
What are the key properties of CID 58621526?
CID 58621526 has a molecular weight of 935.15 g/mol, XLogP of 11.04, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621526 is sourced from PubChem (CID 58621526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).