6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

C49H47BN2O2 — CID 169287311

About 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene

6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (PubChem CID 169287311) has the molecular formula C49H47BN2O2 and a molecular weight of 706.74 g/mol. Its IUPAC name is 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• PubChem CID: 169287311
• Molecular Formula: C49H47BN2O2
• Molecular Weight: 706.74 g/mol
• Exact Mass: 706.37
• IUPAC Name: 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4oc5ccccc5c14)B3N1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-2c31
• InChI: InChI=1S/C49H47BN2O2/c1-28-23-34-35-25-31(49(8,9)10)27-42-45(35)52(37-21-17-30(48(5,6)7)26-41(37)54-42)50-36-20-22-40-43(33-13-11-12-14-39(33)53-40)46(36)51(38(24-28)44(34)50)32-18-15-29(16-19-32)47(2,3)4/h11-27H,1-10H3
• InChIKey: QOUUSGBYFFGMDD-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.74
LogP ≤ 5	12.60
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 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The IUPAC name of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene (CID 169287311) is 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The canonical SMILES for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(ccc4oc5ccccc5c14)B3N1c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-2c31.

What is the InChIKey of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

The InChIKey is QOUUSGBYFFGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47BN2O2/c1-28-23-34-35-25-31(49(8,9)10)27-42-45(35)52(37-21-17-30(48(5,6)7)26-41(37)54-42)50-36-20-22-40-43(33-13-11-12-14-39(33)53-40)46(36)51(38(24-28)44(34)50)32-18-15-29(16-19-32)47(2,3)4/h11-27H,1-10H3.

What are the key properties of 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene?

6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene has a molecular weight of 706.74 g/mol, XLogP of 12.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12-ditert-butyl-20-(4-tert-butylphenyl)-17-methyl-9,29-dioxa-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.022,30.023,28.014,35]pentatriaconta-3(8),4,6,10,12,14(35),15(34),16,18,21(33),22(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 169287311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).