3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 164841278

About 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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

3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 164841278) has the molecular formula C68H62N4 and a molecular weight of 965.46 g/mol. Its IUPAC name is 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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: 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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: 164841278
• Molecular Formula: C68H62N4
• Molecular Weight: 965.46 g/mol
• Exact Mass: 964.69
• IUPAC Name: 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c(c1[2H])c1c(N(c3ccccc3)c3ccc(C(C)C)cc3)c([2H])c([2H])c3c4c([2H])c5c(c([2H])c4n2c31)c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(C(C)C)cc2)c2c3c([2H])c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3n5c12
• InChI: InChI=1S/C68H62N4/c1-41(2)43-27-31-47(32-28-43)69(45-19-13-11-14-20-45)57-37-35-49-53-39-60-54(40-59(53)71-63-51(61(57)65(49)71)23-17-25-55(63)67(5,6)7)50-36-38-58(62-52-24-18-26-56(68(8,9)10)64(52)72(60)66(50)62)70(46-21-15-12-16-22-46)48-33-29-44(30-34-48)42(3)4/h11-42H,1-10H3/i5D3,6D3,7D3,8D3,9D3,10D3,17D,18D,23D,24D,25D,26D,35D,36D,37D,38D,39D,40D
• InChIKey: BVKYQMYFUAJNRI-SRCCOOSWSA-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	965.46
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 164841278) is 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c2c(c1[2H])c1c(N(c3ccccc3)c3ccc(C(C)C)cc3)c([2H])c([2H])c3c4c([2H])c5c(c([2H])c4n2c31)c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(C(C)C)cc2)c2c3c([2H])c([2H])c([2H])c(C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c3n5c12.

What is the InChIKey of 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 BVKYQMYFUAJNRI-SRCCOOSWSA-N. The full InChI is InChI=1S/C68H62N4/c1-41(2)43-27-31-47(32-28-43)69(45-19-13-11-14-20-45)57-37-35-49-53-39-60-54(40-59(53)71-63-51(61(57)65(49)71)23-17-25-55(63)67(5,6)7)50-36-38-58(62-52-24-18-26-56(68(8,9)10)64(52)72(60)66(50)62)70(46-21-15-12-16-22-46)48-33-29-44(30-34-48)42(3)4/h11-42H,1-10H3/i5D3,6D3,7D3,8D3,9D3,10D3,17D,18D,23D,24D,25D,26D,35D,36D,37D,38D,39D,40D.

What are the key properties of 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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?

3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 965.46 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 3,8,9,10,14,15,18,23,24,25,29,30-dodecadeuterio-7,22-bis[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-13-N,28-N-diphenyl-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 164841278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).