9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene

C66H50N4 — CID 162480371

About 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene

9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene (PubChem CID 162480371) has the molecular formula C66H50N4 and a molecular weight of 899.15 g/mol. Its IUPAC name is 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene.

Molecular Properties

• Compound Name: 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene
• PubChem CID: 162480371
• Molecular Formula: C66H50N4
• Molecular Weight: 899.15 g/mol
• Exact Mass: 898.40
• IUPAC Name: 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1c3c4cc5c6c7c8cc(C(C)(C)C)ccc8n(-c8ccccc8)c7cc7c(-c8ccccc8)cn(c5cc4n4cc(-c5ccccc5)c(cc1n2-c1ccccc1)c34)c76
• InChI: InChI=1S/C66H50N4/c1-65(2,3)41-27-29-53-47(31-41)59-57(69(53)43-23-15-9-16-24-43)34-45-51(39-19-11-7-12-20-39)37-67-55-36-56-50(33-49(55)61(59)63(45)67)62-60-48-32-42(66(4,5)6)28-30-54(48)70(44-25-17-10-18-26-44)58(60)35-46-52(38-68(56)64(46)62)40-21-13-8-14-22-40/h7-38H,1-6H3
• InChIKey: LLPLTAGJZTXJAJ-UHFFFAOYSA-N
• XLogP: 17.80
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.15
LogP ≤ 5	17.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene?

The IUPAC name of 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene (CID 162480371) is 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene.

What is the SMILES notation for 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene?

The canonical SMILES for 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene is CC(C)(C)c1ccc2c(c1)c1c3c4cc5c6c7c8cc(C(C)(C)C)ccc8n(-c8ccccc8)c7cc7c(-c8ccccc8)cn(c5cc4n4cc(-c5ccccc5)c(cc1n2-c1ccccc1)c34)c76.

What is the InChIKey of 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene?

The InChIKey is LLPLTAGJZTXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50N4/c1-65(2,3)41-27-29-53-47(31-41)59-57(69(53)43-23-15-9-16-24-43)34-45-51(39-19-11-7-12-20-39)37-67-55-36-56-50(33-49(55)61(59)63(45)67)62-60-48-32-42(66(4,5)6)28-30-54(48)70(44-25-17-10-18-26-44)58(60)35-46-52(38-68(56)64(46)62)40-21-13-8-14-22-40/h7-38H,1-6H3.

What are the key properties of 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene?

9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene has a molecular weight of 899.15 g/mol, XLogP of 17.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,33-ditert-butyl-13,17,25,29-tetraphenyl-13,19,23,29-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.06,14.07,12.026,37.028,36.030,35.019,38]octatriaconta-1(37),2(22),3,5(38),6(14),7(12),8,10,15,17,20,24,26,28(36),30(35),31,33-heptadecaene is sourced from PubChem (CID 162480371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).