7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene

C74H42B3N9 — CID 158759666

About 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene

7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene (PubChem CID 158759666) has the molecular formula C74H42B3N9 and a molecular weight of 1089.65 g/mol. Its IUPAC name is 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
• PubChem CID: 158759666
• Molecular Formula: C74H42B3N9
• Molecular Weight: 1089.65 g/mol
• Exact Mass: 1089.38
• IUPAC Name: 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6c(nc2c3c64)-n2c3ccccc3c3cccc5c32)cc1.c1ccc2c(c1)c1cccc3c1n2-c1nc(-c2ccncc2)nc2c1B3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C41H24B2N4.C33H18BN5/c1-2-13-25(14-3-1)45-33-22-9-5-17-28(33)42-29-18-6-10-23-34(29)46-35-24-11-7-19-30(35)43-31-20-12-16-27-26-15-4-8-21-32(26)47(38(27)31)41-37(43)39(46)36(42)40(45)44-41;1-3-13-26-20(7-1)22-9-5-11-24-29(22)38(26)32-28-33(37-31(36-32)19-15-17-35-18-16-19)39-27-14-4-2-8-21(27)23-10-6-12-25(30(23)39)34(24)28/h1-24H;1-18H
• InChIKey: IOMSLKQUVJHGHA-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 72.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.65
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene?

The IUPAC name of 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene (CID 158759666) is 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene.

What is the SMILES notation for 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene?

The canonical SMILES for 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene is c1ccc(N2c3ccccc3B3c4ccccc4N4c5ccccc5B5c6c(nc2c3c64)-n2c3ccccc3c3cccc5c32)cc1.c1ccc2c(c1)c1cccc3c1n2-c1nc(-c2ccncc2)nc2c1B3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene?

The InChIKey is IOMSLKQUVJHGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24B2N4.C33H18BN5/c1-2-13-25(14-3-1)45-33-22-9-5-17-28(33)42-29-18-6-10-23-34(29)46-35-24-11-7-19-30(35)43-31-20-12-16-27-26-15-4-8-21-32(26)47(38(27)31)41-37(43)39(46)36(42)40(45)44-41;1-3-13-26-20(7-1)22-9-5-11-24-29(22)38(26)32-28-33(37-31(36-32)19-15-17-35-18-16-19)39-27-14-4-2-8-21(27)23-10-6-12-25(30(23)39)34(24)28/h1-24H;1-18H.

What are the key properties of 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene?

7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene has a molecular weight of 1089.65 g/mol, XLogP of 10.28, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-1,7,21,41-tetraza-14,28-diboraundecacyclo[27.10.1.12,6.03,28.04,21.05,14.08,13.015,20.022,27.033,40.034,39]hentetraconta-2(41),3,5,8,10,12,15,17,19,22,24,26,29(40),30,32,34,36,38-octadecaene;16-pyridin-4-yl-13,15,17,19-tetraza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26,28,30(32)-pentadecaene is sourced from PubChem (CID 158759666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).