CID 58621030

C54H54N4O4Ru — CID 58621030

IUPAC—
SMILES[Ru+2].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1c(-c3ccccn3)nc(-c3ccccn3)c(c1-c1ccccc1)OCCCCCCCCO2
InChIInChI=1S/C54H54N4O4.Ru/c1-3-7-18-39-61-53-50(43-21-10-9-11-22-43)54(52(49-24-13-15-36-56-49)58-51(53)48-23-12-14-35-55-48)62-40-19-8-4-2-6-17-38-60-45-33-29-42(30-34-45)47-26-20-25-46(57-47)41-27-31-44(32-28-41)59-37-16-5-1;/h9-15,20-27,29,31-36H,1-8,16-19,37-40H2;/q-2;+2
InChIKeyWNQPXQHJRFGOLT-UHFFFAOYSA-N
MW924.12 g/mol
LogP13.11
Rot. Bonds3

About CID 58621030

CID 58621030 (PubChem CID 58621030) has the molecular formula C54H54N4O4Ru and a molecular weight of 924.12 g/mol.

Molecular Properties

Compound NameCID 58621030
PubChem CID58621030
Molecular FormulaC54H54N4O4Ru
Molecular Weight924.12 g/mol
Exact Mass924.32
IUPAC Name—
SMILES[Ru+2].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1c(-c3ccccn3)nc(-c3ccccn3)c(c1-c1ccccc1)OCCCCCCCCO2
InChIInChI=1S/C54H54N4O4.Ru/c1-3-7-18-39-61-53-50(43-21-10-9-11-22-43)54(52(49-24-13-15-36-56-49)58-51(53)48-23-12-14-35-55-48)62-40-19-8-4-2-6-17-38-60-45-33-29-42(30-34-45)47-26-20-25-46(57-47)41-27-31-44(32-28-41)59-37-16-5-1;/h9-15,20-27,29,31-36H,1-8,16-19,37-40H2;/q-2;+2
InChIKeyWNQPXQHJRFGOLT-UHFFFAOYSA-N
XLogP13.11
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.12
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 58621030?
The IUPAC name of CID 58621030 (CID 58621030) is not available.
What is the SMILES notation for CID 58621030?
The canonical SMILES for CID 58621030 is [Ru+2].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1c(-c3ccccn3)nc(-c3ccccn3)c(c1-c1ccccc1)OCCCCCCCCO2.
What is the InChIKey of CID 58621030?
The InChIKey is WNQPXQHJRFGOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O4.Ru/c1-3-7-18-39-61-53-50(43-21-10-9-11-22-43)54(52(49-24-13-15-36-56-49)58-51(53)48-23-12-14-35-55-48)62-40-19-8-4-2-6-17-38-60-45-33-29-42(30-34-45)47-26-20-25-46(57-47)41-27-31-44(32-28-41)59-37-16-5-1;/h9-15,20-27,29,31-36H,1-8,16-19,37-40H2;/q-2;+2.
What are the key properties of CID 58621030?
CID 58621030 has a molecular weight of 924.12 g/mol, XLogP of 13.11, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621030 is sourced from PubChem (CID 58621030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).