17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene

C52H34B2O5 — CID 122376050

IUPAC17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene
SMILESc1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5ccccc5c34)-c3c(-c4ccccc4)cc4ccc5ccccc5c4c3O2)cc1
InChIInChI=1S/C52H34B2O5/c1-5-17-35(18-6-1)45-33-39-31-29-37-21-13-15-27-43(37)47(39)51-49(45)50-46(36-19-7-2-8-20-36)34-40-32-30-38-22-14-16-28-44(38)48(40)52(50)58-54(56-42-25-11-4-12-26-42)59-53(57-51)55-41-23-9-3-10-24-41/h1-34H
InChIKeyTZSUADVCNXBPPZ-UHFFFAOYSA-N
MW760.46 g/mol
LogP13.22
Rot. Bonds6

About 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene

17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene (PubChem CID 122376050) has the molecular formula C52H34B2O5 and a molecular weight of 760.46 g/mol. Its IUPAC name is 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene.

Molecular Properties

Compound Name17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene
PubChem CID122376050
Molecular FormulaC52H34B2O5
Molecular Weight760.46 g/mol
Exact Mass760.26
IUPAC Name17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene
SMILESc1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5ccccc5c34)-c3c(-c4ccccc4)cc4ccc5ccccc5c4c3O2)cc1
InChIInChI=1S/C52H34B2O5/c1-5-17-35(18-6-1)45-33-39-31-29-37-21-13-15-27-43(37)47(39)51-49(45)50-46(36-19-7-2-8-20-36)34-40-32-30-38-22-14-16-28-44(38)48(40)52(50)58-54(56-42-25-11-4-12-26-42)59-53(57-51)55-41-23-9-3-10-24-41/h1-34H
InChIKeyTZSUADVCNXBPPZ-UHFFFAOYSA-N
XLogP13.22
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.46
LogP ≤ 513.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene?
The IUPAC name of 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene (CID 122376050) is 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene.
What is the SMILES notation for 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene?
The canonical SMILES for 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene is c1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5ccccc5c34)-c3c(-c4ccccc4)cc4ccc5ccccc5c4c3O2)cc1.
What is the InChIKey of 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene?
The InChIKey is TZSUADVCNXBPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34B2O5/c1-5-17-35(18-6-1)45-33-39-31-29-37-21-13-15-27-43(37)47(39)51-49(45)50-46(36-19-7-2-8-20-36)34-40-32-30-38-22-14-16-28-44(38)48(40)52(50)58-54(56-42-25-11-4-12-26-42)59-53(57-51)55-41-23-9-3-10-24-41/h1-34H.
What are the key properties of 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene?
17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene has a molecular weight of 760.46 g/mol, XLogP of 13.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-diphenoxy-3,33-diphenyl-16,18,20-trioxa-17,19-diboraheptacyclo[19.12.0.02,15.05,14.08,13.022,31.023,28]tritriaconta-1(33),2,4,6,8,10,12,14,21,23,25,27,29,31-tetradecaene is sourced from PubChem (CID 122376050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).