[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate

C54H33N3O6 — CID 126638837

IUPAC[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate
SMILESO=C(Oc1cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)c1)c1cnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C54H33N3O6/c58-52(46-31-55-49(34-16-4-1-5-17-34)43-25-13-10-22-40(43)46)61-37-28-38(62-53(59)47-32-56-50(35-18-6-2-7-19-35)44-26-14-11-23-41(44)47)30-39(29-37)63-54(60)48-33-57-51(36-20-8-3-9-21-36)45-27-15-12-24-42(45)48/h1-33H
InChIKeyRKICQMLADSFVPT-UHFFFAOYSA-N
MW819.87 g/mol
LogP11.99
Rot. Bonds9

About [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate

[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate (PubChem CID 126638837) has the molecular formula C54H33N3O6 and a molecular weight of 819.87 g/mol. Its IUPAC name is [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate.

Molecular Properties

Compound Name[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate
PubChem CID126638837
Molecular FormulaC54H33N3O6
Molecular Weight819.87 g/mol
Exact Mass819.24
IUPAC Name[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate
SMILESO=C(Oc1cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)c1)c1cnc(-c2ccccc2)c2ccccc12
InChIInChI=1S/C54H33N3O6/c58-52(46-31-55-49(34-16-4-1-5-17-34)43-25-13-10-22-40(43)46)61-37-28-38(62-53(59)47-32-56-50(35-18-6-2-7-19-35)44-26-14-11-23-41(44)47)30-39(29-37)63-54(60)48-33-57-51(36-20-8-3-9-21-36)45-27-15-12-24-42(45)48/h1-33H
InChIKeyRKICQMLADSFVPT-UHFFFAOYSA-N
XLogP11.99
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.87
LogP ≤ 511.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate?
The IUPAC name of [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate (CID 126638837) is [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate.
What is the SMILES notation for [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate?
The canonical SMILES for [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate is O=C(Oc1cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)cc(OC(=O)c2cnc(-c3ccccc3)c3ccccc23)c1)c1cnc(-c2ccccc2)c2ccccc12.
What is the InChIKey of [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate?
The InChIKey is RKICQMLADSFVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O6/c58-52(46-31-55-49(34-16-4-1-5-17-34)43-25-13-10-22-40(43)46)61-37-28-38(62-53(59)47-32-56-50(35-18-6-2-7-19-35)44-26-14-11-23-41(44)47)30-39(29-37)63-54(60)48-33-57-51(36-20-8-3-9-21-36)45-27-15-12-24-42(45)48/h1-33H.
What are the key properties of [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate?
[3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate has a molecular weight of 819.87 g/mol, XLogP of 11.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(1-phenylisoquinoline-4-carbonyl)oxy]phenyl] 1-phenylisoquinoline-4-carboxylate is sourced from PubChem (CID 126638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).