4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide

C56H64N20O8P4 — CID 177439761

About 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide

4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide (PubChem CID 177439761) has the molecular formula C56H64N20O8P4 and a molecular weight of 1269.16 g/mol. Its IUPAC name is 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide.

Molecular Properties

• Compound Name: 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide
• PubChem CID: 177439761
• Molecular Formula: C56H64N20O8P4
• Molecular Weight: 1269.16 g/mol
• Exact Mass: 1268.42
• IUPAC Name: 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide
• SMILES: CN1N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P1(=O)Oc1ccccc1
• InChI: InChI=1S/C56H64N20O8P4/c1-69-57-37-45-29-30-47(65-45)39-59-71(3)86(78,82-54-23-15-10-16-24-54)73(5)61-41-49-33-34-51(67-49)43-63-75(7)88(80,84-56-27-19-12-20-28-56)76(8)64-44-52-36-35-50(68-52)42-62-74(6)87(79,83-55-25-17-11-18-26-55)72(4)60-40-48-32-31-46(66-48)38-58-70(2)85(69,77)81-53-21-13-9-14-22-53/h9-44,65-68H,1-8H3
• InChIKey: GWMXQUPJFNFOIC-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 293.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.16
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide?

The IUPAC name of 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide (CID 177439761) is 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide.

What is the SMILES notation for 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide?

The canonical SMILES for 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide is CN1N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P(=O)(Oc2ccccc2)N(C)N=Cc2ccc([nH]2)C=NN(C)P1(=O)Oc1ccccc1.

What is the InChIKey of 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide?

The InChIKey is GWMXQUPJFNFOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N20O8P4/c1-69-57-37-45-29-30-47(65-45)39-59-71(3)86(78,82-54-23-15-10-16-24-54)73(5)61-41-49-33-34-51(67-49)43-63-75(7)88(80,84-56-27-19-12-20-28-56)76(8)64-44-52-36-35-50(68-52)42-62-74(6)87(79,83-55-25-17-11-18-26-55)72(4)60-40-48-32-31-46(66-48)38-58-70(2)85(69,77)81-53-21-13-9-14-22-53/h9-44,65-68H,1-8H3.

What are the key properties of 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide?

4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide has a molecular weight of 1269.16 g/mol, XLogP of 10.99, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,15,17,26,28,37,39-octamethyl-5,16,27,38-tetraphenoxy-3,4,6,7,14,15,17,18,25,26,28,29,36,37,39,40,45,46,47,48-icosaza-5λ5,16λ5,27λ5,38λ5-tetraphosphapentacyclo[40.2.1.19,12.120,23.131,34]octatetraconta-1(44),2,7,9,11,13,18,20,22,24,29,31,33,35,40,42-hexadecaene 5,16,27,38-tetraoxide is sourced from PubChem (CID 177439761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).