13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

C66H54N4 — CID 164841309

About 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine

13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (PubChem CID 164841309) has the molecular formula C66H54N4 and a molecular weight of 927.33 g/mol. Its IUPAC name is 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

Molecular Properties

• Compound Name: 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• PubChem CID: 164841309
• Molecular Formula: C66H54N4
• Molecular Weight: 927.33 g/mol
• Exact Mass: 926.59
• IUPAC Name: 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc(C3CCCCC3)cc2)c2c([2H])c([2H])c3c4c([2H])c5c(c([2H])c4n4c6c([2H])c([2H])c([2H])c([2H])c6c2c34)c2c([2H])c([2H])c(N(c3ccc(C4CCCCC4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n5c23)c([2H])c1[2H]
• InChI: InChI=1S/C66H54N4/c1-5-17-43(18-6-1)45-29-33-49(34-30-45)67(47-21-9-3-10-22-47)59-39-37-51-55-41-62-56(42-61(55)69-57-27-15-13-25-53(57)63(59)65(51)69)52-38-40-60(64-54-26-14-16-28-58(54)70(62)66(52)64)68(48-23-11-4-12-24-48)50-35-31-46(32-36-50)44-19-7-2-8-20-44/h3-4,9-16,21-44H,1-2,5-8,17-20H2/i3D,4D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,37D,38D,39D,40D,41D,42D
• InChIKey: DFXMNQICQHGRJS-KHIZFXSOSA-N
• XLogP: 19.02
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.33
LogP ≤ 5	19.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The IUPAC name of 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine (CID 164841309) is 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine.

What is the SMILES notation for 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The canonical SMILES for 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is [2H]c1c([2H])c([2H])c(N(c2ccc(C3CCCCC3)cc2)c2c([2H])c([2H])c3c4c([2H])c5c(c([2H])c4n4c6c([2H])c([2H])c([2H])c([2H])c6c2c34)c2c([2H])c([2H])c(N(c3ccc(C4CCCCC4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c3c4c([2H])c([2H])c([2H])c([2H])c4n5c23)c([2H])c1[2H].

What is the InChIKey of 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

The InChIKey is DFXMNQICQHGRJS-KHIZFXSOSA-N. The full InChI is InChI=1S/C66H54N4/c1-5-17-43(18-6-1)45-29-33-49(34-30-45)67(47-21-9-3-10-22-47)59-39-37-51-55-41-62-56(42-61(55)69-57-27-15-13-25-53(57)63(59)65(51)69)52-38-40-60(64-54-26-14-16-28-58(54)70(62)66(52)64)68(48-23-11-4-12-24-48)50-35-31-46(32-36-50)44-19-7-2-8-20-44/h3-4,9-16,21-44H,1-2,5-8,17-20H2/i3D,4D,9D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D,27D,28D,37D,38D,39D,40D,41D,42D.

What are the key properties of 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine?

13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine has a molecular weight of 927.33 g/mol, XLogP of 19.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-N,28-N-bis(4-cyclohexylphenyl)-3,7,8,9,10,14,15,18,22,23,24,25,29,30-tetradecadeuterio-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),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene-13,28-diamine is sourced from PubChem (CID 164841309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).