(E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol

C52H37N5O4 — CID 135746517

About (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol

(E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol (PubChem CID 135746517) has the molecular formula C52H37N5O4 and a molecular weight of 795.90 g/mol. Its IUPAC name is (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol.

Molecular Properties

• Compound Name: (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol
• PubChem CID: 135746517
• Molecular Formula: C52H37N5O4
• Molecular Weight: 795.90 g/mol
• Exact Mass: 795.28
• IUPAC Name: (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol
• SMILES: CO/C(O)=c1\c(N)c2c(c\c1=C(\O)OC)C1=N/C2=C(/c2ccccc2)C2=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C\1c1ccccc1)C=C4)C=C3)C=C2
• InChI: InChI=1S/C52H37N5O4/c1-60-51(58)35-29-34-46(48(53)47(35)52(59)61-2)50-45(33-21-13-6-14-22-33)41-28-26-39(56-41)43(31-17-9-4-10-18-31)37-24-23-36(54-37)42(30-15-7-3-8-16-30)38-25-27-40(55-38)44(49(34)57-50)32-19-11-5-12-20-32/h3-29,58-59H,53H2,1-2H3/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,49-44-,50-45-,51-35+,52-47-
• InChIKey: NAZURCJGICKHNG-CBOYOJGKSA-N
• XLogP: 8.76
• TPSA: 134.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.90
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol?

The IUPAC name of (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol (CID 135746517) is (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol.

What is the SMILES notation for (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol?

The canonical SMILES for (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol is CO/C(O)=c1\c(N)c2c(c\c1=C(\O)OC)C1=N/C2=C(/c2ccccc2)C2=N/C(=C(/c3ccccc3)C3=N/C(=C(/c4ccccc4)C4=N/C(=C\1c1ccccc1)C=C4)C=C3)C=C2.

What is the InChIKey of (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol?

The InChIKey is NAZURCJGICKHNG-CBOYOJGKSA-N. The full InChI is InChI=1S/C52H37N5O4/c1-60-51(58)35-29-34-46(48(53)47(35)52(59)61-2)50-45(33-21-13-6-14-22-33)41-28-26-39(56-41)43(31-17-9-4-10-18-31)37-24-23-36(54-37)42(30-15-7-3-8-16-30)38-25-27-40(55-38)44(49(34)57-50)32-19-11-5-12-20-32/h3-29,58-59H,53H2,1-2H3/b42-36-,42-38-,43-37-,43-39-,44-40-,45-41-,49-44-,50-45-,51-35+,52-47-.

What are the key properties of (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol?

(E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol has a molecular weight of 795.90 g/mol, XLogP of 8.76, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[(22Z)-23-amino-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-1,3(28),4,6,8(27),9,11,13(26),14,16,18(25),19,23-tridecaen-21-ylidene]-methoxymethanol is sourced from PubChem (CID 135746517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).