7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

C76H56B2N4O2 — CID 164791822

About 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene

7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (PubChem CID 164791822) has the molecular formula C76H56B2N4O2 and a molecular weight of 1078.93 g/mol. Its IUPAC name is 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• PubChem CID: 164791822
• Molecular Formula: C76H56B2N4O2
• Molecular Weight: 1078.93 g/mol
• Exact Mass: 1078.46
• IUPAC Name: 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene
• SMILES: CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cc(Oc3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc(Oc3ccccc3)cc3c1B2C1=C(c2ccccc2C1(C)C)N3c1ccccc1
• InChI: InChI=1S/C76H56B2N4O2/c1-75(2)59-41-25-23-39-57(59)71-73(75)77-61-47-62-64(48-63(61)79(49-27-11-5-12-28-49)65-43-55(83-53-35-19-9-20-36-53)45-67(69(65)77)81(71)51-31-15-7-16-32-51)80(50-29-13-6-14-30-50)66-44-56(84-54-37-21-10-22-38-54)46-68-70(66)78(62)74-72(82(68)52-33-17-8-18-34-52)58-40-24-26-42-60(58)76(74,3)4/h5-48H,1-4H3
• InChIKey: HDKXOZVCVIKJKI-UHFFFAOYSA-N
• XLogP: 16.84
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.93
LogP ≤ 5	16.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The IUPAC name of 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene (CID 164791822) is 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene.

What is the SMILES notation for 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The canonical SMILES for 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is CC1(C)C2=C(c3ccccc31)N(c1ccccc1)c1cc(Oc3ccccc3)cc3c1B2c1cc2c(cc1N3c1ccccc1)N(c1ccccc1)c1cc(Oc3ccccc3)cc3c1B2C1=C(c2ccccc2C1(C)C)N3c1ccccc1.

What is the InChIKey of 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

The InChIKey is HDKXOZVCVIKJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H56B2N4O2/c1-75(2)59-41-25-23-39-57(59)71-73(75)77-61-47-62-64(48-63(61)79(49-27-11-5-12-28-49)65-43-55(83-53-35-19-9-20-36-53)45-67(69(65)77)81(71)51-31-15-7-16-32-51)80(50-29-13-6-14-30-50)66-44-56(84-54-37-21-10-22-38-54)46-68-70(66)78(62)74-72(82(68)52-33-17-8-18-34-52)58-40-24-26-42-60(58)76(74,3)4/h5-48H,1-4H3.

What are the key properties of 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene?

7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene has a molecular weight of 1078.93 g/mol, XLogP of 16.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,39,39-tetramethyl-18,28-diphenoxy-15,21,25,31-tetraphenyl-15,21,25,31-tetraza-1,5-diboraundecacyclo[24.14.1.15,16.02,24.04,22.06,14.08,13.030,41.032,40.033,38.020,42]dotetraconta-2(24),3,6(14),8,10,12,16,18,20(42),22,26(41),27,29,32(40),33,35,37-heptadecaene is sourced from PubChem (CID 164791822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).