13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene

C139H87N8O3P3 — CID 158214660

About 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene

13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene (PubChem CID 158214660) has the molecular formula C139H87N8O3P3 and a molecular weight of 2010.20 g/mol. Its IUPAC name is 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene.

Molecular Properties

• Compound Name: 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
• PubChem CID: 158214660
• Molecular Formula: C139H87N8O3P3
• Molecular Weight: 2010.20 g/mol
• Exact Mass: 2008.61
• IUPAC Name: 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1c3ccccc3ccc1c1nc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3n21.O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccc3ccccc3c1c1nc3ccc(-c4ncc5ccccc5n4)cc3n21.O=P(c1ccccc1)(c1ccccc1)c1ccc2c3cc4ccccc4cc3c3nc4ccc(-c5cccc6ccccc56)cc4n3c2c1
• InChI: InChI=1S/C51H31N2OP.C45H29N2OP.C43H27N4OP/c54-55(37-13-3-1-4-14-37,38-15-5-2-6-16-38)39-24-29-46-44(31-39)50-41-17-8-7-10-32(41)20-27-43(50)51-52-45-28-23-36(30-47(45)53(46)51)40-25-21-35-19-18-33-11-9-12-34-22-26-42(40)49(35)48(33)34;48-49(34-16-3-1-4-17-34,35-18-5-2-6-19-35)36-23-24-39-40-26-31-13-7-8-14-32(31)27-41(40)45-46-42-25-22-33(28-44(42)47(45)43(39)29-36)38-21-11-15-30-12-9-10-20-37(30)38;48-49(31-13-3-1-4-14-31,32-15-5-2-6-16-32)33-21-24-39-36(26-33)35-22-19-28-11-7-9-17-34(28)41(35)43-46-38-23-20-29(25-40(38)47(39)43)42-44-27-30-12-8-10-18-37(30)45-42/h1-31H;1-29H;1-27H
• InChIKey: GCMPTWQVVKMGNZ-UHFFFAOYSA-N
• XLogP: 31.75
• TPSA: 128.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2010.20
LogP ≤ 5	31.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene?

The IUPAC name of 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene (CID 158214660) is 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene.

What is the SMILES notation for 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene?

The canonical SMILES for 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1c3ccccc3ccc1c1nc3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3n21.O=P(c1ccccc1)(c1ccccc1)c1ccc2c(c1)c1ccc3ccccc3c1c1nc3ccc(-c4ncc5ccccc5n4)cc3n21.O=P(c1ccccc1)(c1ccccc1)c1ccc2c3cc4ccccc4cc3c3nc4ccc(-c5cccc6ccccc56)cc4n3c2c1.

What is the InChIKey of 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene?

The InChIKey is GCMPTWQVVKMGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N2OP.C45H29N2OP.C43H27N4OP/c54-55(37-13-3-1-4-14-37,38-15-5-2-6-16-38)39-24-29-46-44(31-39)50-41-17-8-7-10-32(41)20-27-43(50)51-52-45-28-23-36(30-47(45)53(46)51)40-25-21-35-19-18-33-11-9-12-34-22-26-42(40)49(35)48(33)34;48-49(34-16-3-1-4-17-34,35-18-5-2-6-19-35)36-23-24-39-40-26-31-13-7-8-14-32(31)27-41(40)45-46-42-25-22-33(28-44(42)47(45)43(39)29-36)38-21-11-15-30-12-9-10-20-37(30)38;48-49(31-13-3-1-4-14-31,32-15-5-2-6-16-32)33-21-24-39-36(26-33)35-22-19-28-11-7-9-17-34(28)41(35)43-46-38-23-20-29(25-40(38)47(39)43)42-44-27-30-12-8-10-18-37(30)45-42/h1-31H;1-29H;1-27H.

What are the key properties of 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene?

13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene has a molecular weight of 2010.20 g/mol, XLogP of 31.75, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 13-diphenylphosphoryl-7-naphthalen-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4(9),5,7,11(16),12,14,17,19,21,23-dodecaene;14-diphenylphosphoryl-7-pyren-1-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene;14-diphenylphosphoryl-7-quinazolin-2-yl-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4(9),5,7,11(16),12,14,18,20,22,24-dodecaene is sourced from PubChem (CID 158214660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).