2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol

C40H48N4O2+2 — CID 75025827

About 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol

2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol (PubChem CID 75025827) has the molecular formula C40H48N4O2+2 and a molecular weight of 616.85 g/mol. Its IUPAC name is 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol.

Molecular Properties

• Compound Name: 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol
• PubChem CID: 75025827
• Molecular Formula: C40H48N4O2+2
• Molecular Weight: 616.85 g/mol
• Exact Mass: 616.38
• IUPAC Name: 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol
• SMILES: C[N+]12CCC3C4C(=CN5c6ccccc6C67CC[N+]8(C)CC9=CCOC(C(C9CC68)C57)N4c4ccccc4)C(CC31)C(=CCO)C2
• InChI: InChI=1S/C40H48N4O2/c1-43-16-12-28-34(43)20-29(25(23-43)13-18-45)31-22-41-33-11-7-6-10-32(33)40-15-17-44(2)24-26-14-19-46-39(36(38(40)41)30(26)21-35(40)44)42(37(28)31)27-8-4-3-5-9-27/h3-11,13-14,22,28-30,34-39,45H,12,15-21,23-24H2,1-2H3/q+2
• InChIKey: OYEREZMILAMQAG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.85
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol?

The IUPAC name of 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol (CID 75025827) is 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol.

What is the SMILES notation for 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol?

The canonical SMILES for 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol is C[N+]12CCC3C4C(=CN5c6ccccc6C67CC[N+]8(C)CC9=CCOC(C(C9CC68)C57)N4c4ccccc4)C(CC31)C(=CCO)C2.

What is the InChIKey of 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol?

The InChIKey is OYEREZMILAMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N4O2/c1-43-16-12-28-34(43)20-29(25(23-43)13-18-45)31-22-41-33-11-7-6-10-32(33)40-15-17-44(2)24-26-14-19-46-39(36(38(40)41)30(26)21-35(40)44)42(37(28)31)27-8-4-3-5-9-27/h3-11,13-14,22,28-30,34-39,45H,12,15-21,23-24H2,1-2H3/q+2.

What are the key properties of 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol?

2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol has a molecular weight of 616.85 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14,26-dimethyl-19-phenyl-21-oxa-8,19-diaza-14,26-diazoniadecacyclo[24.5.2.211,14.01,27.02,7.08,31.010,18.013,17.020,30.024,29]pentatriaconta-2,4,6,9,23-pentaen-35-ylidene)ethanol is sourced from PubChem (CID 75025827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).