2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene

C63H45B3N4 — CID 162209043

About 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene

2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene (PubChem CID 162209043) has the molecular formula C63H45B3N4 and a molecular weight of 890.52 g/mol. Its IUPAC name is 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene.

Molecular Properties

• Compound Name: 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
• PubChem CID: 162209043
• Molecular Formula: C63H45B3N4
• Molecular Weight: 890.52 g/mol
• Exact Mass: 890.39
• IUPAC Name: 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
• SMILES: Cc1cc(C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C)c1
• InChI: InChI=1S/C63H45B3N4/c1-40-35-41(2)60(42(3)36-40)65-47-28-14-17-31-52(47)67(43-21-7-4-8-22-43)56-38-57-51(37-50(56)65)66-49-30-16-20-34-55(49)70-54-33-19-15-29-48(54)64-46-27-13-18-32-53(46)68(44-23-9-5-10-24-44)58-39-59(62(66)63(70)61(58)64)69(57)45-25-11-6-12-26-45/h4-39H,1-3H3
• InChIKey: KVMZZQIPPVEDPG-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.52
LogP ≤ 5	9.61
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 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The IUPAC name of 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene (CID 162209043) is 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene.

What is the SMILES notation for 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The canonical SMILES for 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene is Cc1cc(C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C)c1.

What is the InChIKey of 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The InChIKey is KVMZZQIPPVEDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H45B3N4/c1-40-35-41(2)60(42(3)36-40)65-47-28-14-17-31-52(47)67(43-21-7-4-8-22-43)56-38-57-51(37-50(56)65)66-49-30-16-20-34-55(49)70-54-33-19-15-29-48(54)64-46-27-13-18-32-53(46)68(44-23-9-5-10-24-44)58-39-59(62(66)63(70)61(58)64)69(57)45-25-11-6-12-26-45/h4-39H,1-3H3.

What are the key properties of 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene has a molecular weight of 890.52 g/mol, XLogP of 9.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6,38-triphenyl-13-(2,4,6-trimethylphenyl)-2,6,24,38-tetraza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3(16),4,7,9,11,14,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene is sourced from PubChem (CID 162209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).