5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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 159170801

About 5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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 159170801) has the molecular formula C123H81N6O3P3 and a molecular weight of 1783.96 g/mol. Its IUPAC name is 5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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: 159170801
• Molecular Formula: C123H81N6O3P3
• Molecular Weight: 1783.96 g/mol
• Exact Mass: 1782.56
• IUPAC Name: 5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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)c1cccc2cccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)c12.O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)c12.O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)c12
• InChI: InChI=1S/3C41H27N2OP/c44-45(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-24-12-14-28-13-11-20-32(40(28)39)29-25-26-34-35(27-29)33-19-7-9-22-37(33)43-38-23-10-8-21-36(38)42-41(34)43;44-45(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-24-12-14-28-13-11-21-32(40(28)39)29-25-26-34-33-19-7-8-20-35(33)41-42-36-22-9-10-23-37(36)43(41)38(34)27-29;44-45(30-15-3-1-4-16-30,31-17-5-2-6-18-31)39-24-12-14-28-13-11-21-32(40(28)39)29-25-26-37-35(27-29)33-19-7-8-20-34(33)41-42-36-22-9-10-23-38(36)43(37)41/h3*1-27H
• InChIKey: KLQWBYQSJJAKEZ-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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 159170801) is 5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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)c1cccc2cccc(-c3ccc4c(c3)c3ccccc3c3nc5ccccc5n43)c12.O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c(c3)c3ccccc3n3c5ccccc5nc43)c12.O=P(c1ccccc1)(c1ccccc1)c1cccc2cccc(-c3ccc4c5ccccc5c5nc6ccccc6n5c4c3)c12.

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

What are the key properties of 5-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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-(8-diphenylphosphorylnaphthalen-1-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;10-(8-diphenylphosphorylnaphthalen-1-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;11-(8-diphenylphosphorylnaphthalen-1-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 159170801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).