6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene

C47H47N4O+ — CID 163577488

About 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene

6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene (PubChem CID 163577488) has the molecular formula C47H47N4O+ and a molecular weight of 683.92 g/mol. Its IUPAC name is 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene.

Molecular Properties

• Compound Name: 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene
• PubChem CID: 163577488
• Molecular Formula: C47H47N4O+
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.37
• IUPAC Name: 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene
• SMILES: CC(C)(C)C1=CN2c3cccc4c3C3C(C2N1c1cccc(C(C)(C)C)c1)C31c2c(ccc3c5ccccc5n(c23)-c2cc(C(C)(C)C)cc[n+]21)O4
• InChI: InChI=1S/C47H47N4O/c1-44(2,3)27-14-12-15-29(24-27)50-36(46(7,8)9)26-48-33-18-13-19-34-38(33)40-41(43(48)50)47(40)39-35(52-34)21-20-31-30-16-10-11-17-32(30)51(42(31)39)37-25-28(45(4,5)6)22-23-49(37)47/h10-26,40-41,43H,1-9H3/q+1
• InChIKey: GETDDOPUWLWWRZ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 24.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	10.80
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 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene?

The IUPAC name of 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene (CID 163577488) is 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene.

What is the SMILES notation for 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene?

The canonical SMILES for 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene is CC(C)(C)C1=CN2c3cccc4c3C3C(C2N1c1cccc(C(C)(C)C)c1)C31c2c(ccc3c5ccccc5n(c23)-c2cc(C(C)(C)C)cc[n+]21)O4.

What is the InChIKey of 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene?

The InChIKey is GETDDOPUWLWWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N4O/c1-44(2,3)27-14-12-15-29(24-27)50-36(46(7,8)9)26-48-33-18-13-19-34-38(33)40-41(43(48)50)47(40)39-35(52-34)21-20-31-30-16-10-11-17-32(30)51(42(31)39)37-25-28(45(4,5)6)22-23-49(37)47/h10-26,40-41,43H,1-9H3/q+1.

What are the key properties of 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene?

6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene has a molecular weight of 683.92 g/mol, XLogP of 10.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,28-ditert-butyl-5-(3-tert-butylphenyl)-14-oxa-5,8,25-triaza-31-azoniadecacyclo[16.13.2.12,9.01,3.04,8.015,32.019,24.025,33.026,31.013,34]tetratriaconta-6,9(34),10,12,15(32),16,18(33),19,21,23,26(31),27,29-tridecaene is sourced from PubChem (CID 163577488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).