12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

C82H74B2N2 — CID 170525692

About 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene

12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (PubChem CID 170525692) has the molecular formula C82H74B2N2 and a molecular weight of 1109.13 g/mol. Its IUPAC name is 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

Molecular Properties

• Compound Name: 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• PubChem CID: 170525692
• Molecular Formula: C82H74B2N2
• Molecular Weight: 1109.13 g/mol
• Exact Mass: 1108.60
• IUPAC Name: 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c(cc5c(-c6c(C)cc(C)cc6C)cc6c7c(cc2c4c57)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-6c42)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-3c42)c(C)c1
• InChI: InChI=1S/C82H74B2N2/c1-43(2)53-25-27-67-71(35-53)85(57-21-17-15-18-22-57)73-37-55(45(5)6)33-65-61-39-60(76-51(13)31-48(10)32-52(76)14)64-42-70-78-62(40-59(75-49(11)29-47(9)30-50(75)12)63-41-69(83(67)81(65)73)77(61)79(64)80(63)78)66-34-56(46(7)8)38-74-82(66)84(70)68-28-26-54(44(3)4)36-72(68)86(74)58-23-19-16-20-24-58/h15-46H,1-14H3
• InChIKey: CQRMZWDBTBDVML-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1109.13
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The IUPAC name of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene (CID 170525692) is 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene.

What is the SMILES notation for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The canonical SMILES for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is Cc1cc(C)c(-c2cc3c4c(cc5c(-c6c(C)cc(C)cc6C)cc6c7c(cc2c4c57)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-6c42)B2c4ccc(C(C)C)cc4N(c4ccccc4)c4cc(C(C)C)cc-3c42)c(C)c1.

What is the InChIKey of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

The InChIKey is CQRMZWDBTBDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H74B2N2/c1-43(2)53-25-27-67-71(35-53)85(57-21-17-15-18-22-57)73-37-55(45(5)6)33-65-61-39-60(76-51(13)31-48(10)32-52(76)14)64-42-70-78-62(40-59(75-49(11)29-47(9)30-50(75)12)63-41-69(83(67)81(65)73)77(61)79(64)80(63)78)66-34-56(46(7)8)38-74-82(66)84(70)68-28-26-54(44(3)4)36-72(68)86(74)58-23-19-16-20-24-58/h15-46H,1-14H3.

What are the key properties of 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene?

12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene has a molecular weight of 1109.13 g/mol, XLogP of 18.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12,31-diphenyl-9,15,28,34-tetra(propan-2-yl)-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene is sourced from PubChem (CID 170525692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).