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(13),14,21,23(28),29,31-decaene

C52H42B2O5 — CID 135025697

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(13),14,21,23(28),29,31-decaene
SMILESc1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5c(c34)CCCC5)-c3c(-c4ccccc4)cc4ccc5c(c4c3O2)CCCC5)cc1
InChIInChI=1S/C52H42B2O5/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/h1-12,17-20,23-26,29-34H,13-16,21-22,27-28H2
InChIKeyDZTSSMRRGCQUJY-UHFFFAOYSA-N
MW768.53 g/mol
LogP12.67
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(13),14,21,23(28),29,31-decaene

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(13),14,21,23(28),29,31-decaene (PubChem CID 135025697) has the molecular formula C52H42B2O5 and a molecular weight of 768.53 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(13),14,21,23(28),29,31-decaene.

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(13),14,21,23(28),29,31-decaene
PubChem CID135025697
Molecular FormulaC52H42B2O5
Molecular Weight768.53 g/mol
Exact Mass768.32
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(13),14,21,23(28),29,31-decaene
SMILESc1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5c(c34)CCCC5)-c3c(-c4ccccc4)cc4ccc5c(c4c3O2)CCCC5)cc1
InChIInChI=1S/C52H42B2O5/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/h1-12,17-20,23-26,29-34H,13-16,21-22,27-28H2
InChIKeyDZTSSMRRGCQUJY-UHFFFAOYSA-N
XLogP12.67
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.53
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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(13),14,21,23(28),29,31-decaene 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(13),14,21,23(28),29,31-decaene?
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(13),14,21,23(28),29,31-decaene (CID 135025697) 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(13),14,21,23(28),29,31-decaene.
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(13),14,21,23(28),29,31-decaene?
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(13),14,21,23(28),29,31-decaene is c1ccc(OB2OB(Oc3ccccc3)Oc3c(c(-c4ccccc4)cc4ccc5c(c34)CCCC5)-c3c(-c4ccccc4)cc4ccc5c(c4c3O2)CCCC5)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(13),14,21,23(28),29,31-decaene?
The InChIKey is DZTSSMRRGCQUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42B2O5/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/h1-12,17-20,23-26,29-34H,13-16,21-22,27-28H2.
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(13),14,21,23(28),29,31-decaene?
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(13),14,21,23(28),29,31-decaene has a molecular weight of 768.53 g/mol, XLogP of 12.67, 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(13),14,21,23(28),29,31-decaene is sourced from PubChem (CID 135025697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).