7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene

C60H61N4O+ — CID 164726826

About 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene

7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene (PubChem CID 164726826) has the molecular formula C60H61N4O+ and a molecular weight of 854.17 g/mol. Its IUPAC name is 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene
• PubChem CID: 164726826
• Molecular Formula: C60H61N4O+
• Molecular Weight: 854.17 g/mol
• Exact Mass: 853.48
• IUPAC Name: 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene
• SMILES: Cc1cc2[n+](cc1-c1ccc(C(C)(C)C)cc1)C13c4c(cccc4N4c5cc(C(C)(C)C)ccc5N(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C41)Oc1ccc4c5ccccc5n-2c4c13
• InChI: InChI=1S/C60H61N4O/c1-35-29-51-61(34-44(35)36-21-23-37(24-22-36)56(2,3)4)60-52-47(19-16-20-49(52)65-50-28-26-43-42-17-14-15-18-45(42)64(51)54(43)53(50)60)63-48-33-38(57(5,6)7)25-27-46(48)62(55(60)63)41-31-39(58(8,9)10)30-40(32-41)59(11,12)13/h14-34,55H,1-13H3/q+1
• InChIKey: FLBBDRYCDGQEDU-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 24.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.17
LogP ≤ 5	15.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene?

The IUPAC name of 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene (CID 164726826) is 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene.

What is the SMILES notation for 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene?

The canonical SMILES for 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene is Cc1cc2[n+](cc1-c1ccc(C(C)(C)C)cc1)C13c4c(cccc4N4c5cc(C(C)(C)C)ccc5N(c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C41)Oc1ccc4c5ccccc5n-2c4c13.

What is the InChIKey of 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene?

The InChIKey is FLBBDRYCDGQEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N4O/c1-35-29-51-61(34-44(35)36-21-23-37(24-22-36)56(2,3)4)60-52-47(19-16-20-49(52)65-50-28-26-43-42-17-14-15-18-45(42)64(51)54(43)53(50)60)63-48-33-38(57(5,6)7)25-27-46(48)62(55(60)63)41-31-39(58(8,9)10)30-40(32-41)59(11,12)13/h14-34,55H,1-13H3/q+1.

What are the key properties of 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene?

7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene has a molecular weight of 854.17 g/mol, XLogP of 15.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-31-(4-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-30-methyl-16-oxa-3,10,27-triaza-33-azoniadecacyclo[18.13.2.11,11.02,10.04,9.017,34.021,26.027,35.028,33.015,36]hexatriaconta-4(9),5,7,11(36),12,14,17(34),18,20(35),21,23,25,28(33),29,31-pentadecaene is sourced from PubChem (CID 164726826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).