5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine

C57H57N3 — CID 70885926

About 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine

5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine (PubChem CID 70885926) has the molecular formula C57H57N3 and a molecular weight of 784.10 g/mol. Its IUPAC name is 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
• PubChem CID: 70885926
• Molecular Formula: C57H57N3
• Molecular Weight: 784.10 g/mol
• Exact Mass: 783.46
• IUPAC Name: 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
• SMILES: Cc1ccc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(C)cc5)c5cc(C)cc(C)c5)cc5c2N4c2c(cccc2C5(C)C)C3(C)C)cc1
• InChI: InChI=1S/C57H57N3/c1-34-16-20-40(21-17-34)58(42-26-36(3)24-37(4)27-42)44-30-48-53-50(32-44)57(11,12)51-33-45(59(41-22-18-35(2)19-23-41)43-28-38(5)25-39(6)29-43)31-49-54(51)60(53)52-46(55(48,7)8)14-13-15-47(52)56(49,9)10/h13-33H,1-12H3
• InChIKey: MPUBVJZJMKAQBW-UHFFFAOYSA-N
• XLogP: 15.86
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.10
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The IUPAC name of 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine (CID 70885926) is 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine.

What is the SMILES notation for 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The canonical SMILES for 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine is Cc1ccc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)C(C)(C)c2cc(N(c5ccc(C)cc5)c5cc(C)cc(C)c5)cc5c2N4c2c(cccc2C5(C)C)C3(C)C)cc1.

What is the InChIKey of 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine?

The InChIKey is MPUBVJZJMKAQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57N3/c1-34-16-20-40(21-17-34)58(42-26-36(3)24-37(4)27-42)44-30-48-53-50(32-44)57(11,12)51-33-45(59(41-22-18-35(2)19-23-41)43-28-38(5)25-39(6)29-43)31-49-54(51)60(53)52-46(55(48,7)8)14-13-15-47(52)56(49,9)10/h13-33H,1-12H3.

What are the key properties of 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine?

5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine has a molecular weight of 784.10 g/mol, XLogP of 15.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,11-N-bis(3,5-dimethylphenyl)-8,8,14,14,22,22-hexamethyl-5-N,11-N-bis(4-methylphenyl)-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine is sourced from PubChem (CID 70885926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).