4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

C147H95B6N11O3 — CID 167597624

About 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene

4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (PubChem CID 167597624) has the molecular formula C147H95B6N11O3 and a molecular weight of 2128.32 g/mol. Its IUPAC name is 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

Molecular Properties

• Compound Name: 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• PubChem CID: 167597624
• Molecular Formula: C147H95B6N11O3
• Molecular Weight: 2128.32 g/mol
• Exact Mass: 2127.82
• IUPAC Name: 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
• SMILES: N#Cc1ccc(N2c3ccccc3B(c3ccccc3)c3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3O2)cc1.c1ccc(B2c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1.c1ccc(B2c3ccccc3N(c3cccc(-c4cccnc4)c3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1
• InChI: InChI=1S/C57H37B2N5O.C47H31B2N3O.C43H27B2N3O/c1-5-19-38(20-6-1)55-60-56(39-21-7-2-8-22-39)62-57(61-55)40-33-35-43(36-34-40)63-47-30-16-13-27-44(47)58(41-23-9-3-10-24-41)52-49(63)37-51-53-54(52)64(42-25-11-4-12-26-42)48-31-17-14-28-45(48)59(53)46-29-15-18-32-50(46)65-51;1-3-17-34(18-4-1)48-37-22-7-10-25-40(37)51(36-21-13-15-32(29-36)33-16-14-28-50-31-33)42-30-44-46-47(45(42)48)52(35-19-5-2-6-20-35)41-26-11-8-23-38(41)49(46)39-24-9-12-27-43(39)53-44;46-28-29-23-25-32(26-24-29)47-36-20-10-7-17-33(36)44(30-13-3-1-4-14-30)41-38(47)27-40-42-43(41)48(31-15-5-2-6-16-31)37-21-11-8-18-34(37)45(42)35-19-9-12-22-39(35)49-40/h1-37H;1-31H;1-27H
• InChIKey: JHJBEKKMXPEWGS-UHFFFAOYSA-N
• XLogP: 23.29
• TPSA: 122.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.32
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The IUPAC name of 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene (CID 167597624) is 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene.

What is the SMILES notation for 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The canonical SMILES for 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is N#Cc1ccc(N2c3ccccc3B(c3ccccc3)c3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3O2)cc1.c1ccc(B2c3ccccc3N(c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1.c1ccc(B2c3ccccc3N(c3cccc(-c4cccnc4)c3)c3cc4c5c(c32)N(c2ccccc2)c2ccccc2B5c2ccccc2O4)cc1.

What is the InChIKey of 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

The InChIKey is JHJBEKKMXPEWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37B2N5O.C47H31B2N3O.C43H27B2N3O/c1-5-19-38(20-6-1)55-60-56(39-21-7-2-8-22-39)62-57(61-55)40-33-35-43(36-34-40)63-47-30-16-13-27-44(47)58(41-23-9-3-10-24-41)52-49(63)37-51-53-54(52)64(42-25-11-4-12-26-42)48-31-17-14-28-45(48)59(53)46-29-15-18-32-50(46)65-51;1-3-17-34(18-4-1)48-37-22-7-10-25-40(37)51(36-21-13-15-32(29-36)33-16-14-28-50-31-33)42-30-44-46-47(45(42)48)52(35-19-5-2-6-20-35)41-26-11-8-23-38(41)49(46)39-24-9-12-27-43(39)53-44;46-28-29-23-25-32(26-24-29)47-36-20-10-7-17-33(36)44(30-13-3-1-4-14-30)41-38(47)27-40-42-43(41)48(31-15-5-2-6-16-31)37-21-11-8-18-34(37)45(42)35-19-9-12-22-39(35)49-40/h1-37H;1-31H;1-27H.

What are the key properties of 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene?

4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene has a molecular weight of 2128.32 g/mol, XLogP of 23.29, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaen-26-yl)benzonitrile;16,19-diphenyl-26-(3-pyridin-3-ylphenyl)-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene;26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16,19-diphenyl-2-oxa-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene is sourced from PubChem (CID 167597624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).