16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene

C88H70B2N4 — CID 174025907

About 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene

16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene (PubChem CID 174025907) has the molecular formula C88H70B2N4 and a molecular weight of 1205.18 g/mol. Its IUPAC name is 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene.

Molecular Properties

• Compound Name: 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene
• PubChem CID: 174025907
• Molecular Formula: C88H70B2N4
• Molecular Weight: 1205.18 g/mol
• Exact Mass: 1204.58
• IUPAC Name: 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n5c4c4c2n3-c2ccc3c6c2B4c2c-5ccc4c2B6c2c5c(cc6c7cc(-c8ccc(C(C)(C)C)cc8)ccc7n-4c26)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n5-3)cc1
• InChI: InChI=1S/C88H70B2N4/c1-85(2,3)55-25-13-47(14-26-55)51-21-33-67-59(41-51)63-45-64-60-42-52(48-15-27-56(28-16-48)86(4,5)6)22-34-68(60)92-73-39-40-74-78-77(73)89-75-71(91(67)81(63)79(89)82(64)92)37-38-72-76(75)90(78)80-83-65(61-43-53(23-35-69(61)93(72)83)49-17-29-57(30-18-49)87(7,8)9)46-66-62-44-54(24-36-70(62)94(74)84(66)80)50-19-31-58(32-20-50)88(10,11)12/h13-46H,1-12H3
• InChIKey: BAJHIBWZUHVUJG-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1205.18
LogP ≤ 5	18.53
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 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene?

The IUPAC name of 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene (CID 174025907) is 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene.

What is the SMILES notation for 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene?

The canonical SMILES for 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene is CC(C)(C)c1ccc(-c2ccc3c(c2)c2cc4c5cc(-c6ccc(C(C)(C)C)cc6)ccc5n5c4c4c2n3-c2ccc3c6c2B4c2c-5ccc4c2B6c2c5c(cc6c7cc(-c8ccc(C(C)(C)C)cc8)ccc7n-4c26)c2cc(-c4ccc(C(C)(C)C)cc4)ccc2n5-3)cc1.

What is the InChIKey of 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene?

The InChIKey is BAJHIBWZUHVUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H70B2N4/c1-85(2,3)55-25-13-47(14-26-55)51-21-33-67-59(41-51)63-45-64-60-42-52(48-15-27-56(28-16-48)86(4,5)6)22-34-68(60)92-73-39-40-74-78-77(73)89-75-71(91(67)81(63)79(89)82(64)92)37-38-72-76(75)90(78)80-83-65(61-43-53(23-35-69(61)93(72)83)49-17-29-57(30-18-49)87(7,8)9)46-66-62-44-54(24-36-70(62)94(74)84(66)80)50-19-31-58(32-20-50)88(10,11)12/h13-46H,1-12H3.

What are the key properties of 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene?

16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene has a molecular weight of 1205.18 g/mol, XLogP of 18.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,26,39,47-tetrakis(4-tert-butylphenyl)-12,30,35,51-tetraza-2,5-diboraheptadecacyclo[33.17.1.119,23.02,7.03,34.04,31.05,21.06,11.08,51.012,20.013,18.022,30.024,29.036,41.042,53.044,52.045,50]tetrapentaconta-1(52),3(34),4(31),6(11),7,9,13(18),14,16,19(54),20,22,24(29),25,27,32,36(41),37,39,42(53),43,45(50),46,48-tetracosaene is sourced from PubChem (CID 174025907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).