23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one

C61H46N3O2+3 — CID 123431436

IUPAC23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one
SMILESC[n+]1c(-c2c(C3COC(=O)c4cccc[n+]4CCc4ccc5ccccc5c4-c4cc(-c5ccccc5)c5ccccc5[n+]43)ccc3ccccc23)cc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C61H46N3O2/c1-62-53-28-14-12-26-48(53)51(41-18-4-2-5-19-41)38-56(62)60-47-25-11-9-23-44(47)33-34-50(60)58-40-66-61(65)55-30-16-17-36-63(55)37-35-45-32-31-43-22-8-10-24-46(43)59(45)57-39-52(42-20-6-3-7-21-42)49-27-13-15-29-54(49)64(57)58/h2-34,36,38-39,58H,35,37,40H2,1H3/q+3
InChIKeyJTNRYBHREKUWQC-UHFFFAOYSA-N
MW853.06 g/mol
LogP12.37
Rot. Bonds4

About 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one

23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one (PubChem CID 123431436) has the molecular formula C61H46N3O2+3 and a molecular weight of 853.06 g/mol. Its IUPAC name is 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one.

Molecular Properties

Compound Name23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one
PubChem CID123431436
Molecular FormulaC61H46N3O2+3
Molecular Weight853.06 g/mol
Exact Mass852.36
IUPAC Name23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one
SMILESC[n+]1c(-c2c(C3COC(=O)c4cccc[n+]4CCc4ccc5ccccc5c4-c4cc(-c5ccccc5)c5ccccc5[n+]43)ccc3ccccc23)cc(-c2ccccc2)c2ccccc21
InChIInChI=1S/C61H46N3O2/c1-62-53-28-14-12-26-48(53)51(41-18-4-2-5-19-41)38-56(62)60-47-25-11-9-23-44(47)33-34-50(60)58-40-66-61(65)55-30-16-17-36-63(55)37-35-45-32-31-43-22-8-10-24-46(43)59(45)57-39-52(42-20-6-3-7-21-42)49-27-13-15-29-54(49)64(57)58/h2-34,36,38-39,58H,35,37,40H2,1H3/q+3
InChIKeyJTNRYBHREKUWQC-UHFFFAOYSA-N
XLogP12.37
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.06
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one?
The IUPAC name of 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one (CID 123431436) is 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one.
What is the SMILES notation for 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one?
The canonical SMILES for 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one is C[n+]1c(-c2c(C3COC(=O)c4cccc[n+]4CCc4ccc5ccccc5c4-c4cc(-c5ccccc5)c5ccccc5[n+]43)ccc3ccccc23)cc(-c2ccccc2)c2ccccc21.
What is the InChIKey of 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one?
The InChIKey is JTNRYBHREKUWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H46N3O2/c1-62-53-28-14-12-26-48(53)51(41-18-4-2-5-19-41)38-56(62)60-47-25-11-9-23-44(47)33-34-50(60)58-40-66-61(65)55-30-16-17-36-63(55)37-35-45-32-31-43-22-8-10-24-46(43)59(45)57-39-52(42-20-6-3-7-21-42)49-27-13-15-29-54(49)64(57)58/h2-34,36,38-39,58H,35,37,40H2,1H3/q+3.
What are the key properties of 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one?
23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one has a molecular weight of 853.06 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[1-(1-methyl-4-phenylquinolin-1-ium-2-yl)naphthalen-2-yl]-31-phenyl-21-oxa-14,24-diazoniahexacyclo[22.8.0.02,11.03,8.014,19.025,30]dotriaconta-1(24),2(11),3,5,7,9,14,16,18,25,27,29,31-tridecaen-20-one is sourced from PubChem (CID 123431436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).