2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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

C₇₅H₆₁B₃N₄ — CID 164813911

About 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 164813911) has the molecular formula C₇₅H₆₁B₃N₄ and a molecular weight of 1050.78 g/mol. Its IUPAC name is 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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: 164813911
• Molecular Formula: C₇₅H₆₁B₃N₄
• Molecular Weight: 1050.78 g/mol
• Exact Mass: 1050.52
• IUPAC Name: 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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: CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6-c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C75H61B3N4/c1-47(2)51-42-55(48(3)4)72(56(43-51)49(5)6)77-57-33-17-22-38-64(57)79(52-28-12-8-13-29-52)68-45-69-62(44-61(68)77)78-60-36-20-25-41-67(60)82-66-40-24-19-35-59(66)76-58-34-18-23-39-65(58)81(63-37-21-16-32-54(63)50-26-10-7-11-27-50)71-46-70(73(78)75(82)74(71)76)80(69)53-30-14-9-15-31-53/h7-49H,1-6H3
• InChIKey: QTVUHCAFJROSQU-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.78
LogP ≤ 5	13.72
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 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 164813911) is 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 CC(C)c1cc(C(C)C)c(B2c3ccccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6-c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 QTVUHCAFJROSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61B3N4/c1-47(2)51-42-55(48(3)4)72(56(43-51)49(5)6)77-57-33-17-22-38-64(57)79(52-28-12-8-13-29-52)68-45-69-62(44-61(68)77)78-60-36-20-25-41-67(60)82-66-40-24-19-35-59(66)76-58-34-18-23-39-65(58)81(63-37-21-16-32-54(63)50-26-10-7-11-27-50)71-46-70(73(78)75(82)74(71)76)80(69)53-30-14-9-15-31-53/h7-49H,1-6H3.

What are the key properties of 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 1050.78 g/mol, XLogP of 13.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diphenyl-38-(2-phenylphenyl)-13-[2,4,6-tri(propan-2-yl)phenyl]-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 164813911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 164813911 — identifiers, structure, computed properties (public domain)

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