26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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

C129H80B3N11O3S3 — CID 167646537

About 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 167646537) has the molecular formula C129H80B3N11O3S3 and a molecular weight of 1960.77 g/mol. Its IUPAC name is 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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: 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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: 167646537
• Molecular Formula: C129H80B3N11O3S3
• Molecular Weight: 1960.77 g/mol
• Exact Mass: 1959.59
• IUPAC Name: 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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(N2c3ccccc3Sc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3O2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5O4)cc3)n2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4Oc4cc5c(c2c43)Sc2ccccc2N5c2ccc(-c3ccncc3)cc2)cc1
• InChI: InChI=1S/C51H32BN5OS.C41H26BN3OS.C37H22BN3OS/c1-4-16-33(17-5-1)49-53-50(34-18-6-2-7-19-34)55-51(54-49)35-28-30-37(31-29-35)56-41-25-13-15-27-45(41)59-48-42(56)32-44-46-47(48)57(36-20-8-3-9-21-36)40-24-12-10-22-38(40)52(46)39-23-11-14-26-43(39)58-44;1-2-10-29(11-3-1)45-33-14-6-4-12-31(33)42-32-13-5-8-16-36(32)46-37-26-35-41(40(45)39(37)42)47-38-17-9-7-15-34(38)44(35)30-20-18-27(19-21-30)28-22-24-43-25-23-28;39-23-24-18-20-26(21-19-24)40-30-15-7-9-17-34(30)43-37-31(40)22-33-35-36(37)41(25-10-2-1-3-11-25)29-14-6-4-12-27(29)38(35)28-13-5-8-16-32(28)42-33/h1-32H;1-26H;1-22H
• InChIKey: PYKKEDSKFZSXQS-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 122.48 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1960.77
LogP ≤ 5	28.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 167646537) is 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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(N2c3ccccc3Sc3c2cc2c4c3N(c3ccccc3)c3ccccc3B4c3ccccc3O2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(N4c5ccccc5Sc5c4cc4c6c5N(c5ccccc5)c5ccccc5B6c5ccccc5O4)cc3)n2)cc1.c1ccc(N2c3ccccc3B3c4ccccc4Oc4cc5c(c2c43)Sc2ccccc2N5c2ccc(-c3ccncc3)cc2)cc1.

What is the InChIKey of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 PYKKEDSKFZSXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32BN5OS.C41H26BN3OS.C37H22BN3OS/c1-4-16-33(17-5-1)49-53-50(34-18-6-2-7-19-34)55-51(54-49)35-28-30-37(31-29-35)56-41-25-13-15-27-45(41)59-48-42(56)32-44-46-47(48)57(36-20-8-3-9-21-36)40-24-12-10-22-38(40)52(46)39-23-11-14-26-43(39)58-44;1-2-10-29(11-3-1)45-33-14-6-4-12-31(33)42-32-13-5-8-16-36(32)46-37-26-35-41(40(45)39(37)42)47-38-17-9-7-15-34(38)44(35)30-20-18-27(19-21-30)28-22-24-43-25-23-28;39-23-24-18-20-26(21-19-24)40-30-15-7-9-17-34(30)43-37-31(40)22-33-35-36(37)41(25-10-2-1-3-11-25)29-14-6-4-12-27(29)38(35)28-13-5-8-16-32(28)42-33/h1-32H;1-26H;1-22H.

What are the key properties of 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 1960.77 g/mol, XLogP of 28.20, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-16-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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-phenyl-26-(4-pyridin-4-ylphenyl)-2-oxa-19-thia-16,26-diaza-9-boraheptacyclo[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 167646537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).