2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene

C48H27B2N3O2 — CID 166498621

About 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene

2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene (PubChem CID 166498621) has the molecular formula C48H27B2N3O2 and a molecular weight of 699.39 g/mol. Its IUPAC name is 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene.

Molecular Properties

• Compound Name: 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene
• PubChem CID: 166498621
• Molecular Formula: C48H27B2N3O2
• Molecular Weight: 699.39 g/mol
• Exact Mass: 699.23
• IUPAC Name: 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene
• SMILES: c1ccc(N2c3cc4c5cc3B3c6c(cccc6Oc6ccc7c8ccccc8n8c7c6B5c5c(cccc5-8)N4c4ccccc4)Oc4cccc2c43)cc1
• InChI: InChI=1S/C48H27B2N3O2/c1-3-12-28(13-4-1)51-35-18-9-19-36-44(35)49-32-26-33-39(27-38(32)51)52(29-14-5-2-6-15-29)37-20-10-21-40-45(37)50(33)46-41(54-40)22-11-23-42(46)55-43-25-24-31-30-16-7-8-17-34(30)53(36)48(31)47(43)49/h1-27H
• InChIKey: APXPIKFZMUGMBQ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.39
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene?

The IUPAC name of 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene (CID 166498621) is 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene.

What is the SMILES notation for 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene?

The canonical SMILES for 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene is c1ccc(N2c3cc4c5cc3B3c6c(cccc6Oc6ccc7c8ccccc8n8c7c6B5c5c(cccc5-8)N4c4ccccc4)Oc4cccc2c43)cc1.

What is the InChIKey of 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene?

The InChIKey is APXPIKFZMUGMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27B2N3O2/c1-3-12-28(13-4-1)51-35-18-9-19-36-44(35)49-32-26-33-39(27-38(32)51)52(29-14-5-2-6-15-29)37-20-10-21-40-45(37)50(33)46-41(54-40)22-11-23-42(46)55-43-25-24-31-30-16-7-8-17-34(30)53(36)48(31)47(43)49/h1-27H.

What are the key properties of 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene?

2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene has a molecular weight of 699.39 g/mol, XLogP of 7.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,37-diphenyl-23,43-dioxa-2,12,37-triaza-9,30-diboradodecacyclo[36.3.1.128,32.03,8.07,12.09,41.010,22.011,19.013,18.024,29.030,39.031,36]tritetraconta-1(42),3(8),4,6,10(22),11(19),13,15,17,20,24,26,28,31(36),32,34,38,40-octadecaene is sourced from PubChem (CID 166498621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).