13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

C49H32O3P2 — CID 134939442

About 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene

13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (PubChem CID 134939442) has the molecular formula C49H32O3P2 and a molecular weight of 730.74 g/mol. Its IUPAC name is 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

Molecular Properties

• Compound Name: 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• PubChem CID: 134939442
• Molecular Formula: C49H32O3P2
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.18
• IUPAC Name: 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
• SMILES: C1=C(c2ccccc2)P2C(c3cccc(Op4oc5ccc6ccccc6c5c5c(ccc6ccccc65)o4)c3)=CC1(c1ccccc1)c1ccccc12
• InChI: InChI=1S/C49H32O3P2/c1-3-16-35(17-4-1)45-31-49(37-19-5-2-6-20-37)32-46(53(45)44-25-12-11-24-41(44)49)36-18-13-21-38(30-36)50-54-51-42-28-26-33-14-7-9-22-39(33)47(42)48-40-23-10-8-15-34(40)27-29-43(48)52-54/h1-32H
• InChIKey: PILSDUPCILLDJU-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 35.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The IUPAC name of 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene (CID 134939442) is 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene.

What is the SMILES notation for 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The canonical SMILES for 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is C1=C(c2ccccc2)P2C(c3cccc(Op4oc5ccc6ccccc6c5c5c(ccc6ccccc65)o4)c3)=CC1(c1ccccc1)c1ccccc12.

What is the InChIKey of 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

The InChIKey is PILSDUPCILLDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32O3P2/c1-3-16-35(17-4-1)45-31-49(37-19-5-2-6-20-37)32-46(53(45)44-25-12-11-24-41(44)49)36-18-13-21-38(30-36)50-54-51-42-28-26-33-14-7-9-22-39(33)47(42)48-40-23-10-8-15-34(40)27-29-43(48)52-54/h1-32H.

What are the key properties of 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene?

13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene has a molecular weight of 730.74 g/mol, XLogP of 13.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-(8,11-diphenyl-1-phosphatricyclo[6.2.2.02,7]dodeca-2,4,6,9,11-pentaen-10-yl)phenoxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene is sourced from PubChem (CID 134939442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).