12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

C47H42N4O+2 — CID 158129021

About 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (PubChem CID 158129021) has the molecular formula C47H42N4O+2 and a molecular weight of 678.88 g/mol. Its IUPAC name is 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• PubChem CID: 158129021
• Molecular Formula: C47H42N4O+2
• Molecular Weight: 678.88 g/mol
• Exact Mass: 678.33
• IUPAC Name: 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• SMILES: CC(C)(C)c1cc(N2c3cccc4c3C3(c5c2cccc5-n2cc(-c5ccc(-c6ccccc6)cc5)c[n+]23)[n+]2ccccc2O4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C47H42N4O/c1-45(2,3)35-26-36(46(4,5)6)28-37(27-35)51-39-17-12-16-38-43(39)47(44-40(51)18-13-19-41(44)52-42-20-10-11-25-48(42)47)50-30-34(29-49(38)50)33-23-21-32(22-24-33)31-14-8-7-9-15-31/h7-30H,1-6H3/q+2
• InChIKey: CAGLWKZMRUBNTB-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.88
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The IUPAC name of 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (CID 158129021) is 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

What is the SMILES notation for 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The canonical SMILES for 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is CC(C)(C)c1cc(N2c3cccc4c3C3(c5c2cccc5-n2cc(-c5ccc(-c6ccccc6)cc5)c[n+]23)[n+]2ccccc2O4)cc(C(C)(C)C)c1.

What is the InChIKey of 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The InChIKey is CAGLWKZMRUBNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O/c1-45(2,3)35-26-36(46(4,5)6)28-37(27-35)51-39-17-12-16-38-43(39)47(44-40(51)18-13-19-41(44)52-42-20-10-11-25-48(42)47)50-30-34(29-49(38)50)33-23-21-32(22-24-33)31-14-8-7-9-15-31/h7-30H,1-6H3/q+2.

What are the key properties of 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene has a molecular weight of 678.88 g/mol, XLogP of 10.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,5-ditert-butylphenyl)-4-(4-phenylphenyl)-18-oxa-6,12-diaza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is sourced from PubChem (CID 158129021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).