9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene

C52H27BN2O — CID 174129869

About 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene

9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene (PubChem CID 174129869) has the molecular formula C52H27BN2O and a molecular weight of 706.61 g/mol. Its IUPAC name is 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene.

Molecular Properties

• Compound Name: 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene
• PubChem CID: 174129869
• Molecular Formula: C52H27BN2O
• Molecular Weight: 706.61 g/mol
• Exact Mass: 706.22
• IUPAC Name: 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene
• SMILES: c1ccc(-c2cc3c4c(c2)c2cc(-c5ccccc5)cc5c6c7c(oc8ccccc87)c7c(c6n4c25)B3n2c3cc4ccccc4cc3c3cccc-7c32)cc1
• InChI: InChI=1S/C52H27BN2O/c1-3-12-28(13-4-1)32-23-38-39-24-33(29-14-5-2-6-15-29)26-41-50(39)54-48(38)40(25-32)44-45-35-18-9-10-21-43(35)56-52(45)46-36-20-11-19-34-37-22-30-16-7-8-17-31(30)27-42(37)55(49(34)36)53(41)47(46)51(44)54/h1-27H
• InChIKey: WSCWRGVOFTYRII-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 22.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.61
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene?

The IUPAC name of 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene (CID 174129869) is 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene.

What is the SMILES notation for 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene?

The canonical SMILES for 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene is c1ccc(-c2cc3c4c(c2)c2cc(-c5ccccc5)cc5c6c7c(oc8ccccc87)c7c(c6n4c25)B3n2c3cc4ccccc4cc3c3cccc-7c32)cc1.

What is the InChIKey of 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene?

The InChIKey is WSCWRGVOFTYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27BN2O/c1-3-12-28(13-4-1)32-23-38-39-24-33(29-14-5-2-6-15-29)26-41-50(39)54-48(38)40(25-32)44-45-35-18-9-10-21-43(35)56-52(45)46-36-20-11-19-34-37-22-30-16-7-8-17-31(30)27-42(37)55(49(34)36)53(41)47(46)51(44)54/h1-27H.

What are the key properties of 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene?

9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene has a molecular weight of 706.61 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,14-diphenyl-25-oxa-1,5-diaza-2-boratridecacyclo[26.14.1.15,12.02,7.03,27.04,17.06,11.018,26.019,24.032,43.033,42.035,40.016,44]tetratetraconta-3(27),4(17),6(11),7,9,12(44),13,15,18(26),19,21,23,28,30,32(43),33,35,37,39,41-icosaene is sourced from PubChem (CID 174129869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).