10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene

C69H56B3FN4 — CID 159943017

About 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene

10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene (PubChem CID 159943017) has the molecular formula C69H56B3FN4 and a molecular weight of 992.67 g/mol. Its IUPAC name is 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene.

Molecular Properties

• Compound Name: 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
• PubChem CID: 159943017
• Molecular Formula: C69H56B3FN4
• Molecular Weight: 992.67 g/mol
• Exact Mass: 992.48
• IUPAC Name: 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3cc(F)ccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C69H56B3FN4/c1-42(2)45-36-50(43(3)4)66(51(37-45)44(5)6)72-55-38-46(73)34-35-61(55)74(47-22-10-7-11-23-47)62-40-63-56(39-57(62)72)71-54-30-18-21-33-60(54)77-59-32-20-17-29-53(59)70-52-28-16-19-31-58(52)75(48-24-12-8-13-25-48)64-41-65(68(71)69(77)67(64)70)76(63)49-26-14-9-15-27-49/h7-44H,1-6H3
• InChIKey: CSSONYMUUOXWFY-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.67
LogP ≤ 5	12.19
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 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The IUPAC name of 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene (CID 159943017) is 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene.

What is the SMILES notation for 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The canonical SMILES for 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene is CC(C)c1cc(C(C)C)c(B2c3cc(F)ccc3N(c3ccccc3)c3cc4c(cc32)B2c3ccccc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

The InChIKey is CSSONYMUUOXWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H56B3FN4/c1-42(2)45-36-50(43(3)4)66(51(37-45)44(5)6)72-55-38-46(73)34-35-61(55)74(47-22-10-7-11-23-47)62-40-63-56(39-57(62)72)71-54-30-18-21-33-60(54)77-59-32-20-17-29-53(59)70-52-28-16-19-31-58(52)75(48-24-12-8-13-25-48)64-41-65(68(71)69(77)67(64)70)76(63)49-26-14-9-15-27-49/h7-44H,1-6H3.

What are the key properties of 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene?

10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene has a molecular weight of 992.67 g/mol, XLogP of 12.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-fluoro-2,6,38-triphenyl-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),3,5(14),7(12),8,10,15,18,20,22,25,27,29,32,34,36,39(43),40-octadecaene is sourced from PubChem (CID 159943017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).