4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane

C104H68N7O2P3Se — CID 162093738

About 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane

4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane (PubChem CID 162093738) has the molecular formula C104H68N7O2P3Se and a molecular weight of 1619.62 g/mol. Its IUPAC name is 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane.

Molecular Properties

• Compound Name: 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane
• PubChem CID: 162093738
• Molecular Formula: C104H68N7O2P3Se
• Molecular Weight: 1619.62 g/mol
• Exact Mass: 1619.38
• IUPAC Name: 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4ccccc4c4ccc5ccccc5c4n3c2c1.O=P(c1ccccc1)(c1ccccc1)c1cccc2nc3c4ccccc4c4ccc5ccccc5c4n3c12.[Se]=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cc5ccccc5nc4c4ccccc4n3c2c1
• InChI: InChI=1S/2C35H23N2OP.C34H22N3PSe/c38-39(25-13-3-1-4-14-25,26-15-5-2-6-16-26)32-21-11-20-31-34(32)37-33-27-17-8-7-12-24(27)22-23-29(33)28-18-9-10-19-30(28)35(37)36-31;38-39(25-12-3-1-4-13-25,26-14-5-2-6-15-26)27-20-22-32-33(23-27)37-34-28-16-8-7-11-24(28)19-21-30(34)29-17-9-10-18-31(29)35(37)36-32;39-38(24-12-3-1-4-13-24,25-14-5-2-6-15-25)26-19-20-30-32(22-26)37-31-18-10-8-16-27(31)33-28(34(37)36-30)21-23-11-7-9-17-29(23)35-33/h2*1-23H;1-22H
• InChIKey: ZDYQTYNPZISIEM-UHFFFAOYSA-N
• XLogP: 21.89
• TPSA: 98.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1619.62
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane?

The IUPAC name of 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane (CID 162093738) is 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane.

What is the SMILES notation for 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane?

The canonical SMILES for 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane is O=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4ccccc4c4ccc5ccccc5c4n3c2c1.O=P(c1ccccc1)(c1ccccc1)c1cccc2nc3c4ccccc4c4ccc5ccccc5c4n3c12.[Se]=P(c1ccccc1)(c1ccccc1)c1ccc2nc3c4cc5ccccc5nc4c4ccccc4n3c2c1.

What is the InChIKey of 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane?

The InChIKey is ZDYQTYNPZISIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H23N2OP.C34H22N3PSe/c38-39(25-13-3-1-4-14-25,26-15-5-2-6-16-26)32-21-11-20-31-34(32)37-33-27-17-8-7-12-24(27)22-23-29(33)28-18-9-10-19-30(28)35(37)36-31;38-39(25-12-3-1-4-13-25,26-14-5-2-6-15-26)27-20-22-32-33(23-27)37-34-28-16-8-7-11-24(28)19-21-30(34)29-17-9-10-18-31(29)35(37)36-32;39-38(24-12-3-1-4-13-24,25-14-5-2-6-15-25)26-19-20-30-32(22-26)37-31-18-10-8-16-27(31)33-28(34(37)36-30)21-23-11-7-9-17-29(23)35-33/h2*1-23H;1-22H.

What are the key properties of 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane?

4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane has a molecular weight of 1619.62 g/mol, XLogP of 21.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;5-diphenylphosphoryl-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3(8),4,6,9,11,13,15,18,20,22,24-dodecaene;diphenyl-selanylidene-(3,10,18-triazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11,13,15,17,19,21,23-dodecaen-7-yl)-λ5-phosphane is sourced from PubChem (CID 162093738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).