CID 58621540

C49H50N3O4Rh — CID 58621540

IUPAC—
SMILES[Rh+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2
InChIInChI=1S/C49H50N3O4.Rh/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3
InChIKeyBUULLZXQWVNDRW-UHFFFAOYSA-N
MW847.86 g/mol
LogP11.85
Rot. Bonds

About CID 58621540

CID 58621540 (PubChem CID 58621540) has the molecular formula C49H50N3O4Rh and a molecular weight of 847.86 g/mol.

Molecular Properties

Compound NameCID 58621540
PubChem CID58621540
Molecular FormulaC49H50N3O4Rh
Molecular Weight847.86 g/mol
Exact Mass847.29
IUPAC Name—
SMILES[Rh+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2
InChIInChI=1S/C49H50N3O4.Rh/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3
InChIKeyBUULLZXQWVNDRW-UHFFFAOYSA-N
XLogP11.85
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.86
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 58621540?
The IUPAC name of CID 58621540 (CID 58621540) is not available.
What is the SMILES notation for CID 58621540?
The canonical SMILES for CID 58621540 is [Rh+3].[c-]1cc2ccc1-c1cccc(n1)-c1[c-]cc(cc1)OCCCCCCCCOc1cccnc1-c1[c-]c(ccc1)-c1ncccc1OCCCCCCCCO2.
What is the InChIKey of CID 58621540?
The InChIKey is BUULLZXQWVNDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N3O4.Rh/c1-3-7-11-35-55-46-21-15-31-50-48(46)40-17-13-18-41(37-40)49-47(22-16-32-51-49)56-36-12-8-4-2-6-10-34-54-43-29-25-39(26-30-43)45-20-14-19-44(52-45)38-23-27-42(28-24-38)53-33-9-5-1;/h13-23,25,27-32H,1-12,33-36H2;/q-3;+3.
What are the key properties of CID 58621540?
CID 58621540 has a molecular weight of 847.86 g/mol, XLogP of 11.85, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621540 is sourced from PubChem (CID 58621540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).