3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide

C72H84N4O12P4+4 — CID 155295703

About 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide

3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide (PubChem CID 155295703) has the molecular formula C72H84N4O12P4+4 and a molecular weight of 1321.38 g/mol. Its IUPAC name is 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide.

Molecular Properties

• Compound Name: 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide
• PubChem CID: 155295703
• Molecular Formula: C72H84N4O12P4+4
• Molecular Weight: 1321.38 g/mol
• Exact Mass: 1320.50
• IUPAC Name: 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide
• SMILES: CCP1(=O)Oc2c3cc4c(c2C)OP(=O)(CC)Oc2c(cc5c(c2C)OP(=O)(CC)Oc2c(cc6c(c2C)OP(=O)(CC)Oc2c(cc(c(c2C)O1)C3CCC[n+]1ccccc1)C6CCC[n+]1ccccc1)C5CCC[n+]1ccccc1)C4CCC[n+]1ccccc1
• InChI: InChI=1S/C72H84N4O12P4/c1-9-89(77)81-65-49(5)67-59-45-57(65)53(29-25-41-73-33-17-13-18-34-73)58-46-60-55(31-27-43-75-37-21-15-22-38-75)62-48-64-56(32-28-44-76-39-23-16-24-40-76)63-47-61(54(59)30-26-42-74-35-19-14-20-36-74)69(85-90(78,10-2)83-67)51(7)71(63)87-92(80,12-4)88-72(64)52(8)70(62)86-91(79,11-3)84-68(60)50(6)66(58)82-89/h13-24,33-40,45-48,53-56H,9-12,25-32,41-44H2,1-8H3/q+4
• InChIKey: MEHGOLNOBXUBFI-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 157.64 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1321.38
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide?

The IUPAC name of 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide (CID 155295703) is 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide.

What is the SMILES notation for 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide?

The canonical SMILES for 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide is CCP1(=O)Oc2c3cc4c(c2C)OP(=O)(CC)Oc2c(cc5c(c2C)OP(=O)(CC)Oc2c(cc6c(c2C)OP(=O)(CC)Oc2c(cc(c(c2C)O1)C3CCC[n+]1ccccc1)C6CCC[n+]1ccccc1)C5CCC[n+]1ccccc1)C4CCC[n+]1ccccc1.

What is the InChIKey of 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide?

The InChIKey is MEHGOLNOBXUBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H84N4O12P4/c1-9-89(77)81-65-49(5)67-59-45-57(65)53(29-25-41-73-33-17-13-18-34-73)58-46-60-55(31-27-43-75-37-21-15-22-38-75)62-48-64-56(32-28-44-76-39-23-16-24-40-76)63-47-61(54(59)30-26-42-74-35-19-14-20-36-74)69(85-90(78,10-2)83-67)51(7)71(63)87-92(80,12-4)88-72(64)52(8)70(62)86-91(79,11-3)84-68(60)50(6)66(58)82-89/h13-24,33-40,45-48,53-56H,9-12,25-32,41-44H2,1-8H3/q+4.

What are the key properties of 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide?

3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide has a molecular weight of 1321.38 g/mol, XLogP of 16.77, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,15,21-tetraethyl-6,12,18,39-tetramethyl-25,29,33,37-tetrakis(3-pyridin-1-ium-1-ylpropyl)-2,4,8,10,14,16,20,22-octaoxa-3λ5,9λ5,15λ5,21λ5-tetraphosphanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene 3,9,15,21-tetraoxide is sourced from PubChem (CID 155295703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).