40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene

C75H52BN5 — CID 176876183

About 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene

40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene (PubChem CID 176876183) has the molecular formula C75H52BN5 and a molecular weight of 1034.09 g/mol. Its IUPAC name is 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene.

Molecular Properties

• Compound Name: 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene
• PubChem CID: 176876183
• Molecular Formula: C75H52BN5
• Molecular Weight: 1034.09 g/mol
• Exact Mass: 1033.43
• IUPAC Name: 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5nc6c7ccccc7c7cnccc7c6nc5c42)-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1
• InChI: InChI=1S/C75H52BN5/c1-74(2,3)41-27-30-43(31-28-41)80-61-33-29-42(75(4,5)6)37-58(61)76-59-38-56-49-22-10-8-18-45(49)47-20-12-15-25-52(47)65(56)67-66-62(34-32-53-48-21-9-7-17-44(48)46-19-11-14-24-51(46)64(53)66)81(72(59)67)63-39-60-71(73(80)68(63)76)79-70-55-35-36-77-40-57(55)50-23-13-16-26-54(50)69(70)78-60/h7-40H,1-6H3
• InChIKey: YRGFZOOCRNFABP-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.09
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene?

The IUPAC name of 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene (CID 176876183) is 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene.

What is the SMILES notation for 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene?

The canonical SMILES for 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c(cc5nc6c7ccccc7c7cnccc7c6nc5c42)-n2c4ccc5c6ccccc6c6ccccc6c5c4c4c5c6ccccc6c6ccccc6c5cc3c42)cc1.

What is the InChIKey of 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene?

The InChIKey is YRGFZOOCRNFABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H52BN5/c1-74(2,3)41-27-30-43(31-28-41)80-61-33-29-42(75(4,5)6)37-58(61)76-59-38-56-49-22-10-8-18-45(49)47-20-12-15-25-52(47)65(56)67-66-62(34-32-53-48-21-9-7-17-44(48)46-19-11-14-24-51(46)64(53)66)81(72(59)67)63-39-60-71(73(80)68(63)76)79-70-55-35-36-77-40-57(55)50-23-13-16-26-54(50)69(70)78-60/h7-40H,1-6H3.

What are the key properties of 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene?

40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene has a molecular weight of 1034.09 g/mol, XLogP of 17.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-44-(4-tert-butylphenyl)-1,44,47,52,62-pentaza-37-boraheptadecacyclo[34.29.1.137,45.02,19.05,18.06,11.012,17.020,66.021,34.022,27.028,33.038,43.046,63.048,61.049,54.055,60.065,67]heptahexaconta-2(19),3,5(18),6,8,10,12,14,16,20(66),21(34),22,24,26,28,30,32,35,38(43),39,41,45,47,49(54),50,52,55,57,59,61,63,65(67)-dotriacontaene is sourced from PubChem (CID 176876183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).