6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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

C52H53BN2O2 — CID 169287134

About 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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

6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 169287134) has the molecular formula C52H53BN2O2 and a molecular weight of 748.82 g/mol. Its IUPAC name is 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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: 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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: 169287134
• Molecular Formula: C52H53BN2O2
• Molecular Weight: 748.82 g/mol
• Exact Mass: 748.42
• IUPAC Name: 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5oc6ccccc6c5c32)N2c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-4c32)cc1
• InChI: InChI=1S/C52H53BN2O2/c1-49(2,3)30-17-20-34(21-18-30)54-40-27-32(51(7,8)9)25-36-37-26-33(52(10,11)12)29-44-47(37)55(39-23-19-31(50(4,5)6)28-43(39)57-44)53(46(36)40)38-22-24-42-45(48(38)54)35-15-13-14-16-41(35)56-42/h13-29H,1-12H3
• InChIKey: SBRRQEQOZXBHBN-UHFFFAOYSA-N
• XLogP: 13.59
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.82
LogP ≤ 5	13.59
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 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 169287134) is 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3ccc5oc6ccccc6c5c32)N2c3ccc(C(C)(C)C)cc3Oc3cc(C(C)(C)C)cc-4c32)cc1.

What is the InChIKey of 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 SBRRQEQOZXBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H53BN2O2/c1-49(2,3)30-17-20-34(21-18-30)54-40-27-32(51(7,8)9)25-36-37-26-33(52(10,11)12)29-44-47(37)55(39-23-19-31(50(4,5)6)28-43(39)57-44)53(46(36)40)38-22-24-42-45(48(38)54)35-15-13-14-16-41(35)56-42/h13-29H,1-12H3.

What are the key properties of 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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?

6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 748.82 g/mol, XLogP of 13.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,17-tritert-butyl-20-(4-tert-butylphenyl)-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 169287134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).