9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

C86H66N4 — CID 167343539

About 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine

9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (PubChem CID 167343539) has the molecular formula C86H66N4 and a molecular weight of 1179.65 g/mol. Its IUPAC name is 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• PubChem CID: 167343539
• Molecular Formula: C86H66N4
• Molecular Weight: 1179.65 g/mol
• Exact Mass: 1178.68
• IUPAC Name: 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccccc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C(C)(C)C)ccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C86H66N4/c1-85(2,3)59-43-47-75-69(51-59)81-77(87(71-39-23-19-35-61(71)55-27-11-7-12-28-55)72-40-24-20-36-62(72)56-29-13-8-14-30-56)49-45-65-67-54-80-68(53-79(67)89(75)83(65)81)66-46-50-78(82-70-52-60(86(4,5)6)44-48-76(70)90(80)84(66)82)88(73-41-25-21-37-63(73)57-31-15-9-16-32-57)74-42-26-22-38-64(74)58-33-17-10-18-34-58/h7-54H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,23D,27D,28D,29D,30D,31D,32D,33D,34D,35D,39D
• InChIKey: CNJHWTDUVKZXDR-NLSARVIMSA-N
• XLogP: 24.19
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1179.65
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine (CID 167343539) is 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is [2H]c1c([2H])c([2H])c(-c2ccccc2N(c2ccccc2-c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c3-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C(C)(C)C)ccc4n5c23)c([2H])c1[2H].

What is the InChIKey of 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

The InChIKey is CNJHWTDUVKZXDR-NLSARVIMSA-N. The full InChI is InChI=1S/C86H66N4/c1-85(2,3)59-43-47-75-69(51-59)81-77(87(71-39-23-19-35-61(71)55-27-11-7-12-28-55)72-40-24-20-36-62(72)56-29-13-8-14-30-56)49-45-65-67-54-80-68(53-79(67)89(75)83(65)81)66-46-50-78(82-70-52-60(86(4,5)6)44-48-76(70)90(80)84(66)82)88(73-41-25-21-37-63(73)57-31-15-9-16-32-57)74-42-26-22-38-64(74)58-33-17-10-18-34-58/h7-54H,1-6H3/i7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,23D,27D,28D,29D,30D,31D,32D,33D,34D,35D,39D.

What are the key properties of 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine?

9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine has a molecular weight of 1179.65 g/mol, XLogP of 24.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,24-ditert-butyl-13-N,13-N,28-N-tris[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-28-N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6(11),7,9,12,14,16(32),18,21(26),22,24,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 167343539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).