9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine

C68H52N6 — CID 169056079

About 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine

9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine (PubChem CID 169056079) has the molecular formula C68H52N6 and a molecular weight of 953.21 g/mol. Its IUPAC name is 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine.

Molecular Properties

• Compound Name: 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine
• PubChem CID: 169056079
• Molecular Formula: C68H52N6
• Molecular Weight: 953.21 g/mol
• Exact Mass: 952.43
• IUPAC Name: 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine
• SMILES: CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1cc3ccccc3c3c4nc5c(nc4n2c13)c1c2ccccc2cc2c3cc(C(C)(C)C)cc(N(c4ccccc4)c4ccccc4)c3n5c21
• InChI: InChI=1S/C68H52N6/c1-67(2,3)43-37-53-51-35-41-23-19-21-33-49(41)57-59-65(73(63(51)57)61(53)55(39-43)71(45-25-11-7-12-26-45)46-27-13-8-14-28-46)69-60-58-50-34-22-20-24-42(50)36-52-54-38-44(68(4,5)6)40-56(62(54)74(64(52)58)66(60)70-59)72(47-29-15-9-16-30-47)48-31-17-10-18-32-48/h7-40H,1-6H3
• InChIKey: AFQJOFARMOTZHL-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 41.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.21
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine?

The IUPAC name of 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine (CID 169056079) is 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine.

What is the SMILES notation for 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine?

The canonical SMILES for 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine is CC(C)(C)c1cc(N(c2ccccc2)c2ccccc2)c2c(c1)c1cc3ccccc3c3c4nc5c(nc4n2c13)c1c2ccccc2cc2c3cc(C(C)(C)C)cc(N(c4ccccc4)c4ccccc4)c3n5c21.

What is the InChIKey of 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine?

The InChIKey is AFQJOFARMOTZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52N6/c1-67(2,3)43-37-53-51-35-41-23-19-21-33-49(41)57-59-65(73(63(51)57)61(53)55(39-43)71(45-25-11-7-12-26-45)46-27-13-8-14-28-46)69-60-58-50-34-22-20-24-42(50)36-52-54-38-44(68(4,5)6)40-56(62(54)74(64(52)58)66(60)70-59)72(47-29-15-9-16-30-47)48-31-17-10-18-32-48/h7-40H,1-6H3.

What are the key properties of 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine?

9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine has a molecular weight of 953.21 g/mol, XLogP of 18.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,28-ditert-butyl-7-N,7-N,26-N,26-N-tetraphenyl-3,5,22,24-tetrazaundecacyclo[22.14.1.15,12.02,23.04,21.06,11.014,19.025,30.031,39.033,38.020,40]tetraconta-1(39),2(23),3,6(11),7,9,12,14,16,18,20(40),21,25(30),26,28,31,33,35,37-nonadecaene-7,26-diamine is sourced from PubChem (CID 169056079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).