8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene

C82H62B2N4 — CID 172508004

About 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene

8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene (PubChem CID 172508004) has the molecular formula C82H62B2N4 and a molecular weight of 1125.05 g/mol. Its IUPAC name is 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene.

Molecular Properties

• Compound Name: 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene
• PubChem CID: 172508004
• Molecular Formula: C82H62B2N4
• Molecular Weight: 1125.05 g/mol
• Exact Mass: 1124.52
• IUPAC Name: 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene
• SMILES: Cc1ccc(-c2cccc(N3c4cc(-c5ccc(C)cc5C)ccc4B4c5c(cccc53)-c3cccc5c3n4c3c4cccc6c4n(c53)B3c4ccc(-c5ccc(C)cc5C)cc4N(c4cccc(-c5ccc(C)cc5C)c4)c4cccc-6c43)c2)c(C)c1
• InChI: InChI=1S/C82H62B2N4/c1-47-27-33-61(51(5)39-47)55-15-9-17-59(43-55)85-73-25-13-19-65-67-21-11-23-69-79(67)87(83(77(65)73)71-37-31-57(45-75(71)85)63-35-29-49(3)41-53(63)7)81-70-24-12-22-68-66-20-14-26-74-78(66)84(88(80(68)70)82(69)81)72-38-32-58(64-36-30-50(4)42-54(64)8)46-76(72)86(74)60-18-10-16-56(44-60)62-34-28-48(2)40-52(62)6/h9-46H,1-8H3
• InChIKey: PCIHRDJKVPBNNB-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.05
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene?

The IUPAC name of 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene (CID 172508004) is 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene.

What is the SMILES notation for 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene?

The canonical SMILES for 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene is Cc1ccc(-c2cccc(N3c4cc(-c5ccc(C)cc5C)ccc4B4c5c(cccc53)-c3cccc5c3n4c3c4cccc6c4n(c53)B3c4ccc(-c5ccc(C)cc5C)cc4N(c4cccc(-c5ccc(C)cc5C)c4)c4cccc-6c43)c2)c(C)c1.

What is the InChIKey of 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene?

The InChIKey is PCIHRDJKVPBNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H62B2N4/c1-47-27-33-61(51(5)39-47)55-15-9-17-59(43-55)85-73-25-13-19-65-67-21-11-23-69-79(67)87(83(77(65)73)71-37-31-57(45-75(71)85)63-35-29-49(3)41-53(63)7)81-70-24-12-22-68-66-20-14-26-74-78(66)84(88(80(68)70)82(69)81)72-38-32-58(64-36-30-50(4)42-54(64)8)46-76(72)86(74)60-18-10-16-56(44-60)62-34-28-48(2)40-52(62)6/h9-46H,1-8H3.

What are the key properties of 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene?

8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene has a molecular weight of 1125.05 g/mol, XLogP of 18.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,28-bis(2,4-dimethylphenyl)-11,31-bis[3-(2,4-dimethylphenyl)phenyl]-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5(10),6,8,12,14,16(44),17,19,21(43),25(30),26,28,32,34,36(42),37,39-nonadecaene is sourced from PubChem (CID 172508004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).