18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine

C57H44N4 — CID 169057242

About 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine

18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine (PubChem CID 169057242) has the molecular formula C57H44N4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine.

Molecular Properties

• Compound Name: 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
• PubChem CID: 169057242
• Molecular Formula: C57H44N4
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.36
• IUPAC Name: 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1c3ccccc3cc3c4cc5c(nc4n2c31)c1cc(C(C)(C)C)cc2c3ccc4ccccc4c3n5c21
• InChI: InChI=1S/C57H44N4/c1-56(2,3)35-28-43-41-26-25-33-17-13-16-24-40(33)51(41)60-47-32-44-42-27-34-18-14-15-23-39(34)49-45-29-36(57(4,5)6)31-48(59(37-19-9-7-10-20-37)38-21-11-8-12-22-38)53(45)61(54(42)49)55(44)58-50(47)46(30-35)52(43)60/h7-32H,1-6H3
• InChIKey: ICJQULITTWCETQ-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 24.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	15.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?

The IUPAC name of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine (CID 169057242) is 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine.

What is the SMILES notation for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?

The canonical SMILES for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1c3ccccc3cc3c4cc5c(nc4n2c31)c1cc(C(C)(C)C)cc2c3ccc4ccccc4c3n5c21.

What is the InChIKey of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?

The InChIKey is ICJQULITTWCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N4/c1-56(2,3)35-28-43-41-26-25-33-17-13-16-24-40(33)51(41)60-47-32-44-42-27-34-18-14-15-23-39(34)49-45-29-36(57(4,5)6)31-48(59(37-19-9-7-10-20-37)38-21-11-8-12-22-38)53(45)61(54(42)49)55(44)58-50(47)46(30-35)52(43)60/h7-32H,1-6H3.

What are the key properties of 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine?

18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine has a molecular weight of 785.01 g/mol, XLogP of 15.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-ditert-butyl-N,N-diphenyl-5,22,24-triazaundecacyclo[22.14.1.15,16.02,23.04,21.06,15.07,12.025,30.031,39.032,37.020,40]tetraconta-1(38),2,4(21),6(15),7,9,11,13,16(40),17,19,22,25(30),26,28,31(39),32,34,36-nonadecaen-26-amine is sourced from PubChem (CID 169057242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).