17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene

C62H38B2N2O4 — CID 149035640

About 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene

17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene (PubChem CID 149035640) has the molecular formula C62H38B2N2O4 and a molecular weight of 896.62 g/mol. Its IUPAC name is 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene.

Molecular Properties

• Compound Name: 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene
• PubChem CID: 149035640
• Molecular Formula: C62H38B2N2O4
• Molecular Weight: 896.62 g/mol
• Exact Mass: 896.30
• IUPAC Name: 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene
• SMILES: c1ccc(Oc2ccc3c4c5c(cc3c2)Oc2ccccc2B5c2cc3c(cc2N4c2ccccc2)N(c2ccccc2)c2c4c(cc5cc(Oc6ccccc6)ccc25)Oc2ccccc2B34)cc1
• InChI: InChI=1S/C62H38B2N2O4/c1-5-17-41(18-6-1)65-53-38-54-52(37-51(53)63-49-25-13-15-27-55(49)69-57-35-39-33-45(67-43-21-9-3-10-22-43)29-31-47(39)61(65)59(57)63)64-50-26-14-16-28-56(50)70-58-36-40-34-46(68-44-23-11-4-12-24-44)30-32-48(40)62(60(58)64)66(54)42-19-7-2-8-20-42/h1-38H
• InChIKey: QGOPSITZALDMJU-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.62
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene?

The IUPAC name of 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene (CID 149035640) is 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene.

What is the SMILES notation for 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene?

The canonical SMILES for 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene is c1ccc(Oc2ccc3c4c5c(cc3c2)Oc2ccccc2B5c2cc3c(cc2N4c2ccccc2)N(c2ccccc2)c2c4c(cc5cc(Oc6ccccc6)ccc25)Oc2ccccc2B34)cc1.

What is the InChIKey of 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene?

The InChIKey is QGOPSITZALDMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38B2N2O4/c1-5-17-41(18-6-1)65-53-38-54-52(37-51(53)63-49-25-13-15-27-55(49)69-57-35-39-33-45(67-43-21-9-3-10-22-43)29-31-47(39)61(65)59(57)63)64-50-26-14-16-28-56(50)70-58-36-40-34-46(68-44-23-11-4-12-24-44)30-32-48(40)62(60(58)64)66(54)42-19-7-2-8-20-42/h1-38H.

What are the key properties of 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene?

17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene has a molecular weight of 896.62 g/mol, XLogP of 12.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17,31-diphenoxy-22,26-diphenyl-12,36-dioxa-22,26-diaza-1,5-diboraundecacyclo[25.15.1.15,13.02,25.04,23.06,11.015,20.028,33.035,43.037,42.021,44]tetratetraconta-2(25),3,6,8,10,13(44),14,16,18,20,23,27,29,31,33,35(43),37,39,41-nonadecaene is sourced from PubChem (CID 149035640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).