(E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol

C52H36N4O4 — CID 135746547

About (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol

(E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol (PubChem CID 135746547) has the molecular formula C52H36N4O4 and a molecular weight of 780.88 g/mol. Its IUPAC name is (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol.

Molecular Properties

• Compound Name: (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol
• PubChem CID: 135746547
• Molecular Formula: C52H36N4O4
• Molecular Weight: 780.88 g/mol
• Exact Mass: 780.27
• IUPAC Name: (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol
• SMILES: CO/C(O)=c1\cc2c(c\c1=C(\O)OC)/C1=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C2=N1)C=C5)C=C4)C=C3
• InChI: InChI=1S/C52H36N4O4/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33/h3-30,57-58H,1-2H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-,51-37+,52-38+
• InChIKey: DULKCKAHJYJAJF-YKIOWINSSA-N
• XLogP: 9.18
• TPSA: 108.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.88
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol?

The IUPAC name of (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol (CID 135746547) is (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol.

What is the SMILES notation for (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol?

The canonical SMILES for (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol is CO/C(O)=c1\cc2c(c\c1=C(\O)OC)/C1=C(\c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C(/c5ccccc5)C5=N/C(=C(/c6ccccc6)C2=N1)C=C5)C=C4)C=C3.

What is the InChIKey of (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol?

The InChIKey is DULKCKAHJYJAJF-YKIOWINSSA-N. The full InChI is InChI=1S/C52H36N4O4/c1-59-51(57)37-29-35-36(30-38(37)52(58)60-2)50-48(34-21-13-6-14-22-34)44-28-26-42(55-44)46(32-17-9-4-10-18-32)40-24-23-39(53-40)45(31-15-7-3-8-16-31)41-25-27-43(54-41)47(49(35)56-50)33-19-11-5-12-20-33/h3-30,57-58H,1-2H3/b45-39-,45-41-,46-40-,46-42-,47-43-,48-44-,49-47-,50-48-,51-37+,52-38+.

What are the key properties of (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol?

(E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol has a molecular weight of 780.88 g/mol, XLogP of 9.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(22E)-22-[hydroxy(methoxy)methylidene]-2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6(28),7,9,11(27),12,14,16(26),17,19,23-tridecaen-21-ylidene]-methoxymethanol is sourced from PubChem (CID 135746547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).