8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine

C60H46N4 — CID 164841581

About 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine

8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine (PubChem CID 164841581) has the molecular formula C60H46N4 and a molecular weight of 833.12 g/mol. Its IUPAC name is 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine.

Molecular Properties

• Compound Name: 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
• PubChem CID: 164841581
• Molecular Formula: C60H46N4
• Molecular Weight: 833.12 g/mol
• Exact Mass: 832.44
• IUPAC Name: 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2cc(C)c(C)c(C)c2)c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5cc(C)c(C)c(C)c5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4n7c32)c([2H])c1[2H]
• InChI: InChI=1S/C60H46N4/c1-35-27-45(28-36(2)39(35)5)61(41-15-9-7-10-16-41)43-23-25-47-49-19-13-21-51-53-34-58-54(33-57(53)63(59(49)51)55(47)31-43)52-22-14-20-50-48-26-24-44(32-56(48)64(58)60(50)52)62(42-17-11-8-12-18-42)46-29-37(3)40(6)38(4)30-46/h7-34H,1-6H3/i7D,8D,9D,10D,11D,12D,15D,16D,17D,18D
• InChIKey: BCQYLLXUHDOMDS-KTVGKSOTSA-N
• XLogP: 16.78
• TPSA: 15.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.12
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine?

The IUPAC name of 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine (CID 164841581) is 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine.

What is the SMILES notation for 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine?

The canonical SMILES for 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine is [2H]c1c([2H])c([2H])c(N(c2cc(C)c(C)c(C)c2)c2ccc3c4cccc5c6cc7c(cc6n(c3c2)c45)c2cccc3c4ccc(N(c5cc(C)c(C)c(C)c5)c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4n7c32)c([2H])c1[2H].

What is the InChIKey of 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine?

The InChIKey is BCQYLLXUHDOMDS-KTVGKSOTSA-N. The full InChI is InChI=1S/C60H46N4/c1-35-27-45(28-36(2)39(35)5)61(41-15-9-7-10-16-41)43-23-25-47-49-19-13-21-51-53-34-58-54(33-57(53)63(59(49)51)55(47)31-43)52-22-14-20-50-48-26-24-44(32-56(48)64(58)60(50)52)62(42-17-11-8-12-18-42)46-29-37(3)40(6)38(4)30-46/h7-34H,1-6H3/i7D,8D,9D,10D,11D,12D,15D,16D,17D,18D.

What are the key properties of 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine?

8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine has a molecular weight of 833.12 g/mol, XLogP of 16.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N,23-N-bis(2,3,4,5,6-pentadeuteriophenyl)-8-N,23-N-bis(3,4,5-trimethylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(30),2,4(17),6(11),7,9,12(32),13,15,18,21(26),22,24,27(31),28-pentadecaene-8,23-diamine is sourced from PubChem (CID 164841581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).