9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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

C74H54N4O2 — CID 164841454

About 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841454) has the molecular formula C74H54N4O2 and a molecular weight of 1041.33 g/mol. Its IUPAC name is 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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: 164841454
• Molecular Formula: C74H54N4O2
• Molecular Weight: 1041.33 g/mol
• Exact Mass: 1040.49
• IUPAC Name: 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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(c2ccc3c(c2)oc2ccccc23)c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cc(C(C)(C)C)ccc4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C74H54N4O2/c1-73(2,3)43-25-33-59-57(37-43)69-61(75(45-17-9-7-10-18-45)47-27-29-51-49-21-13-15-23-65(49)79-67(51)39-47)35-31-53-55-42-64-56(41-63(55)77(59)71(53)69)54-32-36-62(70-58-38-44(74(4,5)6)26-34-60(58)78(64)72(54)70)76(46-19-11-8-12-20-46)48-28-30-52-50-22-14-16-24-66(50)80-68(52)40-48/h7-42H,1-6H3/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D
• InChIKey: GHKORZZHAXOCFT-ZWFVTSHASA-N
• XLogP: 21.32
• TPSA: 41.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.33
LogP ≤ 5	21.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841454) is 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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(c2ccc3c(c2)oc2ccccc23)c2ccc3c4cc5c(cc4n4c6ccc(C(C)(C)C)cc6c2c34)c2ccc(N(c3ccc4c(c3)oc3ccccc34)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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 GHKORZZHAXOCFT-ZWFVTSHASA-N. The full InChI is InChI=1S/C74H54N4O2/c1-73(2,3)43-25-33-59-57(37-43)69-61(75(45-17-9-7-10-18-45)47-27-29-51-49-21-13-15-23-65(49)79-67(51)39-47)35-31-53-55-42-64-56(41-63(55)77(59)71(53)69)54-32-36-62(70-58-38-44(74(4,5)6)26-34-60(58)78(64)72(54)70)76(46-19-11-8-12-20-46)48-28-30-52-50-22-14-16-24-66(50)80-68(52)40-48/h7-42H,1-6H3/i7D,8D,9D,10D,11D,12D,17D,18D,19D,20D.

What are the key properties of 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 1041.33 g/mol, XLogP of 21.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,24-ditert-butyl-13-N,28-N-di(dibenzofuran-3-yl)-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-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 164841454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).