28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene

C84H46B4N6S2 — CID 166527847

About 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene

28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene (PubChem CID 166527847) has the molecular formula C84H46B4N6S2 and a molecular weight of 1246.72 g/mol. Its IUPAC name is 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene
• PubChem CID: 166527847
• Molecular Formula: C84H46B4N6S2
• Molecular Weight: 1246.72 g/mol
• Exact Mass: 1246.36
• IUPAC Name: 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2cc2c5c4-c4c6c(cc7c8ccccc8n(c47)B5c4ccccc4N2c2ccccc2)c2ccccc2n63)cc1.c1ccc2c(c1)Sc1cc3c4c5c1B2n1c2ccccc2c2cc6c7ccccc7n(c6c-5c21)B4c1ccccc1S3
• InChI: InChI=1S/C48H28B2N4.C36H18B2N2S2/c1-3-15-29(16-4-1)51-39-25-13-9-21-35(39)49-45-41(51)28-42-46-43(45)44-47-33(31-19-7-11-23-37(31)53(47)49)27-34-32-20-8-12-24-38(32)54(48(34)44)50(46)36-22-10-14-26-40(36)52(42)30-17-5-2-6-18-30;1-5-13-25-19(9-1)21-17-22-20-10-2-6-14-26(20)40-36(22)32-31-33-29(18-30-34(31)38(40)24-12-4-8-16-28(24)42-30)41-27-15-7-3-11-23(27)37(33)39(25)35(21)32/h1-28H;1-18H
• InChIKey: MJRVGWMPBVBDBK-UHFFFAOYSA-N
• XLogP: 15.50
• TPSA: 26.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1246.72
LogP ≤ 5	15.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene?

The IUPAC name of 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene (CID 166527847) is 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene.

What is the SMILES notation for 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene?

The canonical SMILES for 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene is c1ccc(N2c3ccccc3B3c4c2cc2c5c4-c4c6c(cc7c8ccccc8n(c47)B5c4ccccc4N2c2ccccc2)c2ccccc2n63)cc1.c1ccc2c(c1)Sc1cc3c4c5c1B2n1c2ccccc2c2cc6c7ccccc7n(c6c-5c21)B4c1ccccc1S3.

What is the InChIKey of 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene?

The InChIKey is MJRVGWMPBVBDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28B2N4.C36H18B2N2S2/c1-3-15-29(16-4-1)51-39-25-13-9-21-35(39)49-45-41(51)28-42-46-43(45)44-47-33(31-19-7-11-23-37(31)53(47)49)27-34-32-20-8-12-24-38(32)54(48(34)44)50(46)36-22-10-14-26-40(36)52(42)30-17-5-2-6-18-30;1-5-13-25-19(9-1)21-17-22-20-10-2-6-14-26(20)40-36(22)32-31-33-29(18-30-34(31)38(40)24-12-4-8-16-28(24)42-30)41-27-15-7-3-11-23(27)37(33)39(25)35(21)32/h1-28H;1-18H.

What are the key properties of 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene?

28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene has a molecular weight of 1246.72 g/mol, XLogP of 15.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 28,32-diphenyl-4,20,28,32-tetraza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene;28,32-dithia-4,20-diaza-21,39-diboradodecacyclo[19.19.1.12,13.03,11.04,39.05,10.014,19.022,27.029,41.031,40.033,38.020,42]dotetraconta-1(40),2,5,7,9,11,13(42),14,16,18,22,24,26,29(41),30,33,35,37-octadecaene is sourced from PubChem (CID 166527847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).