44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene

C76H85B2N3 — CID 168794909

About 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene

44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene (PubChem CID 168794909) has the molecular formula C76H85B2N3 and a molecular weight of 1062.16 g/mol. Its IUPAC name is 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene.

Molecular Properties

• Compound Name: 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene
• PubChem CID: 168794909
• Molecular Formula: C76H85B2N3
• Molecular Weight: 1062.16 g/mol
• Exact Mass: 1061.69
• IUPAC Name: 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene
• SMILES: Cc1cc(C)c(B2c3cc(C(C)(C)C)cc4c3-n3c5c2c2cc6c(cc2n5c2cc5c(cc2n2c7cc8c(cc7c(c32)B4c2c(C)cc(C)cc2C)C(C)(C)CCC8(C)C)C2CC3CC4CC5CC43C2)C(C)(C)CCC6(C)C)c(C)c1
• InChI: InChI=1S/C76H85B2N3/c1-39-22-41(3)64(42(4)23-39)77-58-29-47(71(7,8)9)30-59-68(58)81-69-66(77)52-31-54-56(74(14,15)20-18-72(54,10)11)35-60(52)79(69)62-33-50-45-26-48-28-49-27-46(38-76(48,49)37-45)51(50)34-63(62)80-61-36-57-55(73(12,13)19-21-75(57,16)17)32-53(61)67(70(80)81)78(59)65-43(5)24-40(2)25-44(65)6/h22-25,29-36,45-46,48-49H,18-21,26-28,37-38H2,1-17H3
• InChIKey: YYNDUIFWAHPPHC-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 13.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1062.16
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene?

The IUPAC name of 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene (CID 168794909) is 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene.

What is the SMILES notation for 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene?

The canonical SMILES for 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene is Cc1cc(C)c(B2c3cc(C(C)(C)C)cc4c3-n3c5c2c2cc6c(cc2n5c2cc5c(cc2n2c7cc8c(cc7c(c32)B4c2c(C)cc(C)cc2C)C(C)(C)CCC8(C)C)C2CC3CC4CC5CC43C2)C(C)(C)CCC6(C)C)c(C)c1.

What is the InChIKey of 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene?

The InChIKey is YYNDUIFWAHPPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H85B2N3/c1-39-22-41(3)64(42(4)23-39)77-58-29-47(71(7,8)9)30-59-68(58)81-69-66(77)52-31-54-56(74(14,15)20-18-72(54,10)11)35-60(52)79(69)62-33-50-45-26-48-28-49-27-46(38-76(48,49)37-45)51(50)34-63(62)80-61-36-57-55(73(12,13)19-21-75(57,16)17)32-53(61)67(70(80)81)78(59)65-43(5)24-40(2)25-44(65)6/h22-25,29-36,45-46,48-49H,18-21,26-28,37-38H2,1-17H3.

What are the key properties of 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene?

44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene has a molecular weight of 1062.16 g/mol, XLogP of 14.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 44-tert-butyl-7,7,10,10,33,33,36,36-octamethyl-41,49-bis(2,4,6-trimethylphenyl)-1,14,29-triaza-41,49-diborapentadecacyclo[27.18.1.13,46.118,21.120,25.02,14.04,13.06,11.015,28.017,26.020,23.030,39.032,37.040,48.042,47]henpentaconta-2,4,6(11),12,15(28),16,26,30,32(37),38,40(48),42(47),43,45-tetradecaene is sourced from PubChem (CID 168794909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).