5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

C123H81N6O3P3 — CID 158765388

About 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene

5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (PubChem CID 158765388) has the molecular formula C123H81N6O3P3 and a molecular weight of 1783.96 g/mol. Its IUPAC name is 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• PubChem CID: 158765388
• Molecular Formula: C123H81N6O3P3
• Molecular Weight: 1783.96 g/mol
• Exact Mass: 1782.56
• IUPAC Name: 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)cc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3cccc4c3c3ccccc3c3nc5ccccc5n43)cc2c1
• InChI: InChI=1S/3C41H27N2OP/c44-45(32-11-3-1-4-12-32,33-13-5-2-6-14-33)34-23-21-28-19-20-29(25-31(28)26-34)30-22-24-36-37(27-30)35-15-7-9-17-39(35)43-40-18-10-8-16-38(40)42-41(36)43;44-45(31-12-3-1-4-13-31,32-14-5-2-6-15-32)33-25-24-28-22-23-29(26-30(28)27-33)34-18-11-21-39-40(34)35-16-7-8-17-36(35)41-42-37-19-9-10-20-38(37)43(39)41;44-45(32-11-3-1-4-12-32,33-13-5-2-6-14-33)34-23-21-28-19-20-29(25-31(28)26-34)30-22-24-39-37(27-30)35-15-7-8-16-36(35)41-42-38-17-9-10-18-40(38)43(39)41/h3*1-27H
• InChIKey: IPEQLFSIPVPCND-UHFFFAOYSA-N
• XLogP: 27.76
• TPSA: 103.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1783.96
LogP ≤ 5	27.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The IUPAC name of 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene (CID 158765388) is 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene.

What is the SMILES notation for 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The canonical SMILES for 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)cc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)cc2c1.O=P(c1ccccc1)(c1ccccc1)c1ccc2ccc(-c3cccc4c3c3ccccc3c3nc5ccccc5n43)cc2c1.

What is the InChIKey of 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

The InChIKey is IPEQLFSIPVPCND-UHFFFAOYSA-N. The full InChI is InChI=1S/3C41H27N2OP/c44-45(32-11-3-1-4-12-32,33-13-5-2-6-14-33)34-23-21-28-19-20-29(25-31(28)26-34)30-22-24-36-37(27-30)35-15-7-9-17-39(35)43-40-18-10-8-16-38(40)42-41(36)43;44-45(31-12-3-1-4-13-31,32-14-5-2-6-15-32)33-25-24-28-22-23-29(26-30(28)27-33)34-18-11-21-39-40(34)35-16-7-8-17-36(35)41-42-37-19-9-10-20-38(37)43(39)41;44-45(32-11-3-1-4-12-32,33-13-5-2-6-14-33)34-23-21-28-19-20-29(25-31(28)26-34)30-22-24-39-37(27-30)35-15-7-8-16-36(35)41-42-38-17-9-10-18-40(38)43(39)41/h3*1-27H.

What are the key properties of 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene?

5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene has a molecular weight of 1783.96 g/mol, XLogP of 27.76, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene;9-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;10-(7-diphenylphosphorylnaphthalen-2-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 158765388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).