CID 58351583

C47H50N5O4Re- — CID 58351583

IUPAC—
SMILESCCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cccnc2-c2[c-]c(-c3ccccn3)c(cc2)O1.[Re]
InChIInChI=1S/C47H50N5O4.Re/c1-2-3-4-7-10-21-46-55-37-24-26-41(51-34-37)43-19-15-18-42(52-43)40-25-23-36(33-50-40)53-30-13-8-5-6-9-14-31-54-45-20-16-29-49-47(45)35-22-27-44(56-46)38(32-35)39-17-11-12-28-48-39;/h11-12,15-20,22-29,33-34,46H,2-10,13-14,21,30-31H2,1H3;/q-1;
InChIKeyJGRPSSFFIMAOHC-UHFFFAOYSA-N
MW935.15 g/mol
LogP11.38
Rot. Bonds7

About CID 58351583

CID 58351583 (PubChem CID 58351583) has the molecular formula C47H50N5O4Re- and a molecular weight of 935.15 g/mol.

Molecular Properties

Compound NameCID 58351583
PubChem CID58351583
Molecular FormulaC47H50N5O4Re-
Molecular Weight935.15 g/mol
Exact Mass935.34
IUPAC Name—
SMILESCCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cccnc2-c2[c-]c(-c3ccccn3)c(cc2)O1.[Re]
InChIInChI=1S/C47H50N5O4.Re/c1-2-3-4-7-10-21-46-55-37-24-26-41(51-34-37)43-19-15-18-42(52-43)40-25-23-36(33-50-40)53-30-13-8-5-6-9-14-31-54-45-20-16-29-49-47(45)35-22-27-44(56-46)38(32-35)39-17-11-12-28-48-39;/h11-12,15-20,22-29,33-34,46H,2-10,13-14,21,30-31H2,1H3;/q-1;
InChIKeyJGRPSSFFIMAOHC-UHFFFAOYSA-N
XLogP11.38
TPSA101.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.15
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58351583?
The IUPAC name of CID 58351583 (CID 58351583) is not available.
What is the SMILES notation for CID 58351583?
The canonical SMILES for CID 58351583 is CCCCCCCC1Oc2ccc(nc2)-c2cccc(n2)-c2ccc(cn2)OCCCCCCCCOc2cccnc2-c2[c-]c(-c3ccccn3)c(cc2)O1.[Re].
What is the InChIKey of CID 58351583?
The InChIKey is JGRPSSFFIMAOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N5O4.Re/c1-2-3-4-7-10-21-46-55-37-24-26-41(51-34-37)43-19-15-18-42(52-43)40-25-23-36(33-50-40)53-30-13-8-5-6-9-14-31-54-45-20-16-29-49-47(45)35-22-27-44(56-46)38(32-35)39-17-11-12-28-48-39;/h11-12,15-20,22-29,33-34,46H,2-10,13-14,21,30-31H2,1H3;/q-1;.
What are the key properties of CID 58351583?
CID 58351583 has a molecular weight of 935.15 g/mol, XLogP of 11.38, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58351583 is sourced from PubChem (CID 58351583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).