CID 58570125

C46H32N4O5 — CID 58570125

IUPAC—
SMILES[CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C)cc2nc71
InChIInChI=1S/C46H32N4O5/c1-3-18-54-20-21-55-19-4-5-38(51)25-7-16-34-37(23-25)50-43(47-34)30-12-8-26-27-9-13-31-42-32(45(52)49-36-17-6-24(2)22-35(36)48-44(31)49)14-10-28(40(27)42)29-11-15-33(46(50)53)41(30)39(26)29/h1,6-17,22-23H,3-5,18-21H2,2H3
InChIKeyCFMSMDGTVUHHQH-UHFFFAOYSA-N
MW720.78 g/mol
LogP8.65
Rot. Bonds10

About CID 58570125

CID 58570125 (PubChem CID 58570125) has the molecular formula C46H32N4O5 and a molecular weight of 720.78 g/mol.

Molecular Properties

Compound NameCID 58570125
PubChem CID58570125
Molecular FormulaC46H32N4O5
Molecular Weight720.78 g/mol
Exact Mass720.24
IUPAC Name—
SMILES[CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C)cc2nc71
InChIInChI=1S/C46H32N4O5/c1-3-18-54-20-21-55-19-4-5-38(51)25-7-16-34-37(23-25)50-43(47-34)30-12-8-26-27-9-13-31-42-32(45(52)49-36-17-6-24(2)22-35(36)48-44(31)49)14-10-28(40(27)42)29-11-15-33(46(50)53)41(30)39(26)29/h1,6-17,22-23H,3-5,18-21H2,2H3
InChIKeyCFMSMDGTVUHHQH-UHFFFAOYSA-N
XLogP8.65
TPSA104.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.78
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58570125?
The IUPAC name of CID 58570125 (CID 58570125) is not available.
What is the SMILES notation for CID 58570125?
The canonical SMILES for CID 58570125 is [CH]CCOCCOCCCC(=O)c1ccc2nc3c4ccc5c6ccc7c8c(ccc(c9ccc(c(=O)n3c2c1)c4c95)c68)c(=O)n1c2ccc(C)cc2nc71.
What is the InChIKey of CID 58570125?
The InChIKey is CFMSMDGTVUHHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O5/c1-3-18-54-20-21-55-19-4-5-38(51)25-7-16-34-37(23-25)50-43(47-34)30-12-8-26-27-9-13-31-42-32(45(52)49-36-17-6-24(2)22-35(36)48-44(31)49)14-10-28(40(27)42)29-11-15-33(46(50)53)41(30)39(26)29/h1,6-17,22-23H,3-5,18-21H2,2H3.
What are the key properties of CID 58570125?
CID 58570125 has a molecular weight of 720.78 g/mol, XLogP of 8.65, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58570125 is sourced from PubChem (CID 58570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).