5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

C98H62N4O2P2 — CID 160522885

About 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene

5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (PubChem CID 160522885) has the molecular formula C98H62N4O2P2 and a molecular weight of 1389.55 g/mol. Its IUPAC name is 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
• PubChem CID: 160522885
• Molecular Formula: C98H62N4O2P2
• Molecular Weight: 1389.55 g/mol
• Exact Mass: 1388.43
• IUPAC Name: 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1c2ccccc2c(-c2ccc3nc4c5ccccc5c5ccc6ccccc6c5n4c3c2)c2ccccc12.O=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3cc(-c4ccc5c(ccc6c7ccccc7c7nc8ccccc8n7c56)c4)ccc32)c1
• InChI: InChI=1S/2C49H31N2OP/c52-53(34-16-3-1-4-17-34,35-18-5-2-6-19-35)48-41-24-12-10-22-38(41)46(39-23-11-13-25-42(39)48)33-28-30-44-45(31-33)51-47-36-20-8-7-15-32(36)27-29-40(47)37-21-9-14-26-43(37)49(51)50-44;52-53(37-11-3-1-4-12-37,38-13-5-2-6-14-38)39-24-28-41-36(31-39)20-19-34-29-32(21-25-40(34)41)33-22-26-42-35(30-33)23-27-44-43-15-7-8-16-45(43)49-50-46-17-9-10-18-47(46)51(49)48(42)44/h2*1-31H
• InChIKey: QUMXRXDNFKZEQT-UHFFFAOYSA-N
• XLogP: 23.12
• TPSA: 68.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1389.55
LogP ≤ 5	23.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?

The IUPAC name of 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene (CID 160522885) is 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene.

What is the SMILES notation for 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?

The canonical SMILES for 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is O=P(c1ccccc1)(c1ccccc1)c1c2ccccc2c(-c2ccc3nc4c5ccccc5c5ccc6ccccc6c5n4c3c2)c2ccccc12.O=P(c1ccccc1)(c1ccccc1)c1ccc2c(ccc3cc(-c4ccc5c(ccc6c7ccccc7c7nc8ccccc8n7c56)c4)ccc32)c1.

What is the InChIKey of 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?

The InChIKey is QUMXRXDNFKZEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H31N2OP/c52-53(34-16-3-1-4-17-34,35-18-5-2-6-19-35)48-41-24-12-10-22-38(41)46(39-23-11-13-25-42(39)48)33-28-30-44-45(31-33)51-47-36-20-8-7-15-32(36)27-29-40(47)37-21-9-14-26-43(37)49(51)50-44;52-53(37-11-3-1-4-12-37,38-13-5-2-6-14-38)39-24-28-41-36(31-39)20-19-34-29-32(21-25-40(34)41)33-22-26-42-35(30-33)23-27-44-43-15-7-8-16-45(43)49-50-46-17-9-10-18-47(46)51(49)48(42)44/h2*1-31H.

What are the key properties of 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene?

5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene has a molecular weight of 1389.55 g/mol, XLogP of 23.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-diphenylphosphorylanthracen-9-yl)-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;22-(7-diphenylphosphorylphenanthren-2-yl)-2,9-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),3,5,7,9,11,13,15,18,20(25),21,23-dodecaene is sourced from PubChem (CID 160522885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).