7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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

C62H50N4 — CID 164841428

About 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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

7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 164841428) has the molecular formula C62H50N4 and a molecular weight of 865.20 g/mol. Its IUPAC name is 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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: 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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: 164841428
• Molecular Formula: C62H50N4
• Molecular Weight: 865.20 g/mol
• Exact Mass: 864.49
• IUPAC Name: 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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(c2ccccc2)c2c([2H])c([2H])c3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2c([2H])c([2H])c(N(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cccc(C(C)(C)C)c4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C62H50N4/c1-61(2,3)49-31-19-29-45-55-51(63(39-21-11-7-12-22-39)40-23-13-8-14-24-40)35-33-43-47-38-54-48(37-53(47)65(57(45)49)59(43)55)44-34-36-52(64(41-25-15-9-16-26-41)42-27-17-10-18-28-42)56-46-30-20-32-50(62(4,5)6)58(46)66(54)60(44)56/h7-38H,1-6H3/i7D,9D,11D,12D,15D,16D,21D,22D,25D,26D,33D,34D,35D,36D
• InChIKey: RIRSXWNHSDZFPT-MNWXKXFKSA-N
• XLogP: 17.52
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.20
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 164841428) is 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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(c2ccccc2)c2c([2H])c([2H])c3c4cc5c(cc4n4c6c(C(C)(C)C)cccc6c2c34)c2c([2H])c([2H])c(N(c3ccccc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4cccc(C(C)(C)C)c4n5c23)c([2H])c1[2H].

What is the InChIKey of 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 RIRSXWNHSDZFPT-MNWXKXFKSA-N. The full InChI is InChI=1S/C62H50N4/c1-61(2,3)49-31-19-29-45-55-51(63(39-21-11-7-12-22-39)40-23-13-8-14-24-40)35-33-43-47-38-54-48(37-53(47)65(57(45)49)59(43)55)44-34-36-52(64(41-25-15-9-16-26-41)42-27-17-10-18-28-42)56-46-30-20-32-50(62(4,5)6)58(46)66(54)60(44)56/h7-38H,1-6H3/i7D,9D,11D,12D,15D,16D,21D,22D,25D,26D,33D,34D,35D,36D.

What are the key properties of 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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?

7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 865.20 g/mol, XLogP of 17.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,22-ditert-butyl-14,15,29,30-tetradeuterio-13-N,28-N-bis(2,3,4,5,6-pentadeuteriophenyl)-13-N,28-N-diphenyl-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 164841428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).