26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine

C64H57N3O — CID 164840283

About 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine

26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine (PubChem CID 164840283) has the molecular formula C64H57N3O and a molecular weight of 884.18 g/mol. Its IUPAC name is 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine.

Molecular Properties

• Compound Name: 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine
• PubChem CID: 164840283
• Molecular Formula: C64H57N3O
• Molecular Weight: 884.18 g/mol
• Exact Mass: 883.45
• IUPAC Name: 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc4cc5c6ccc(N(c7ccccc7)c7ccc(C(C)(C)C)cc7)c7c8cc(C(C)(C)C)ccc8n(c5cc4cc23)c67)cc1
• InChI: InChI=1S/C64H57N3O/c1-62(2,3)42-20-25-47(26-21-42)65(45-16-12-10-13-17-45)49-29-30-50-53-35-40-36-57-52(34-41(40)37-58(53)68-59(50)39-49)51-31-33-56(60-54-38-44(64(7,8)9)24-32-55(54)67(57)61(51)60)66(46-18-14-11-15-19-46)48-27-22-43(23-28-48)63(4,5)6/h10-39H,1-9H3
• InChIKey: NAEJMLZOIITZEB-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 24.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.18
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine?

The IUPAC name of 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine (CID 164840283) is 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine.

What is the SMILES notation for 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine?

The canonical SMILES for 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)oc2cc4cc5c6ccc(N(c7ccccc7)c7ccc(C(C)(C)C)cc7)c7c8cc(C(C)(C)C)ccc8n(c5cc4cc23)c67)cc1.

What is the InChIKey of 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine?

The InChIKey is NAEJMLZOIITZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57N3O/c1-62(2,3)42-20-25-47(26-21-42)65(45-16-12-10-13-17-45)49-29-30-50-53-35-40-36-57-52(34-41(40)37-58(53)68-59(50)39-49)51-31-33-56(60-54-38-44(64(7,8)9)24-32-55(54)67(57)61(51)60)66(46-18-14-11-15-19-46)48-27-22-43(23-28-48)63(4,5)6/h10-39H,1-9H3.

What are the key properties of 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine?

26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine has a molecular weight of 884.18 g/mol, XLogP of 18.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-10-N,22-N-bis(4-tert-butylphenyl)-10-N,22-N-diphenyl-13-oxa-1-azaoctacyclo[17.10.1.02,18.04,16.06,14.07,12.023,30.024,29]triaconta-2,4,6(14),7(12),8,10,15,17,19(30),20,22,24(29),25,27-tetradecaene-10,22-diamine is sourced from PubChem (CID 164840283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).