6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine

C53H34O3P2 — CID 71083002

About 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine

6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 71083002) has the molecular formula C53H34O3P2 and a molecular weight of 780.80 g/mol. Its IUPAC name is 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 71083002
• Molecular Formula: C53H34O3P2
• Molecular Weight: 780.80 g/mol
• Exact Mass: 780.20
• IUPAC Name: 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine
• SMILES: c1ccc2c(-c3c(Op4c5ccc6ccccc6c5c5c6ccccc6ccc54)ccc4ccccc34)c(Cp3oc4ccccc4c4ccccc4o3)ccc2c1
• InChI: InChI=1S/C53H34O3P2/c1-5-17-39-34(13-1)25-26-38(33-57-54-45-23-11-9-21-43(45)44-22-10-12-24-46(44)55-57)50(39)51-40-18-6-2-14-35(40)27-30-47(51)56-58-48-31-28-36-15-3-7-19-41(36)52(48)53-42-20-8-4-16-37(42)29-32-49(53)58/h1-32H,33H2
• InChIKey: QJCBPPGUVRSHRV-UHFFFAOYSA-N
• XLogP: 16.75
• TPSA: 35.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.80
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine (CID 71083002) is 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine is c1ccc2c(-c3c(Op4c5ccc6ccccc6c5c5c6ccccc6ccc54)ccc4ccccc34)c(Cp3oc4ccccc4c4ccccc4o3)ccc2c1.

What is the InChIKey of 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is QJCBPPGUVRSHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34O3P2/c1-5-17-39-34(13-1)25-26-38(33-57-54-45-23-11-9-21-43(45)44-22-10-12-24-46(44)55-57)50(39)51-40-18-6-2-14-35(40)27-30-47(51)56-58-48-31-28-36-15-3-7-19-41(36)52(48)53-42-20-8-4-16-37(42)29-32-49(53)58/h1-32H,33H2.

What are the key properties of 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine?

6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 780.80 g/mol, XLogP of 16.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(12-phosphapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yloxy)naphthalen-1-yl]naphthalen-2-yl]methyl]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 71083002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).