9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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

C68H62N4 — CID 164841641

About 9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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 164841641) has the molecular formula C68H62N4 and a molecular weight of 945.33 g/mol. Its IUPAC name is 9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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: 164841641
• Molecular Formula: C68H62N4
• Molecular Weight: 945.33 g/mol
• Exact Mass: 944.56
• IUPAC Name: 9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(N(c2ccc(C(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccc(C(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C(C)(C)C)ccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C68H62N4/c1-41(2)43-21-27-49(28-22-43)69(47-17-13-11-14-18-47)59-35-31-51-53-39-62-54(40-61(53)71-57-33-25-45(67(5,6)7)37-55(57)63(59)65(51)71)52-32-36-60(64-56-38-46(68(8,9)10)26-34-58(56)72(62)66(52)64)70(48-19-15-12-16-20-48)50-29-23-44(24-30-50)42(3)4/h11-42H,1-10H3/i11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: FKWUYWYBDSMPNS-DGGKGENZSA-N
• XLogP: 19.77
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.33
LogP ≤ 5	19.77
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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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 164841641) is 9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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(N(c2ccc(C(C)C)cc2)c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccc(C(C)C)cc3)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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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 FKWUYWYBDSMPNS-DGGKGENZSA-N. The full InChI is InChI=1S/C68H62N4/c1-41(2)43-21-27-49(28-22-43)69(47-17-13-11-14-18-47)59-35-31-51-53-39-62-54(40-61(53)71-57-33-25-45(67(5,6)7)37-55(57)63(59)65(51)71)52-32-36-60(64-56-38-46(68(8,9)10)26-34-58(56)72(62)66(52)64)70(48-19-15-12-16-20-48)50-29-23-44(24-30-50)42(3)4/h11-42H,1-10H3/i11D,12D,13D,14D,15D,16D,17D,18D,19D,20D.

What are the key properties of 9,24-ditert-butyl-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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 945.33 g/mol, XLogP of 19.77, 8 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,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-bis(4-propan-2-ylphenyl)-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 164841641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).