[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

C54H36O3P2 — CID 54223302

IUPAC[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESC=Cc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc2c1
InChIInChI=1S/C54H36O3P2/c1-2-36-25-30-46-40(35-36)28-33-49(53(46)54-45-24-14-11-17-39(45)29-34-50(54)58(41-18-5-3-6-19-41)42-20-7-4-8-21-42)57-59-55-47-31-26-37-15-9-12-22-43(37)51(47)52-44-23-13-10-16-38(44)27-32-48(52)56-59/h2-35H,1H2
InChIKeyQECWHZOIUNIPOG-UHFFFAOYSA-N
MW794.83 g/mol
LogP14.81
Rot. Bonds7

About [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane

[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (PubChem CID 54223302) has the molecular formula C54H36O3P2 and a molecular weight of 794.83 g/mol. Its IUPAC name is [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.

Molecular Properties

Compound Name[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
PubChem CID54223302
Molecular FormulaC54H36O3P2
Molecular Weight794.83 g/mol
Exact Mass794.21
IUPAC Name[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane
SMILESC=Cc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc2c1
InChIInChI=1S/C54H36O3P2/c1-2-36-25-30-46-40(35-36)28-33-49(53(46)54-45-24-14-11-17-39(45)29-34-50(54)58(41-18-5-3-6-19-41)42-20-7-4-8-21-42)57-59-55-47-31-26-37-15-9-12-22-43(37)51(47)52-44-23-13-10-16-38(44)27-32-48(52)56-59/h2-35H,1H2
InChIKeyQECWHZOIUNIPOG-UHFFFAOYSA-N
XLogP14.81
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 514.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(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-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-bis[3-[(3-ethenylphenyl)methoxy]phenyl]phosphane
CID 102373630
[2-(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-decaen-13-yloxy)-3-phenylphenyl]-diphenylphosphane
CID 71503823
[1-[2-(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-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-(4-methylphenyl)phosphane
CID 58854971
bis([1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane);bis(rhodium);dihydrate
CID 73162021
2-[1-[2-(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-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 101238575
[1-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]-(4-methoxyphenyl)-phenylphosphane
CID 177405371
[4-[2-[2-[2-[2-[2-[2-(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-decaen-13-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-diphenylphosphane
CID 122226258
[13-[1-[2-[[10,16-bis(trimethylsilyl)-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-decaen-13-yl]oxy]naphthalen-1-yl]naphthalen-2-yl]oxy-16-trimethylsilyl-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-decaen-10-yl]-trimethylsilane
CID 102085820
carbon monoxide;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;rhodium
CID 139254479
[3-butyl-1-[3-butyl-2-(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-decaen-13-yloxy)naphthalen-1-yl]naphthalen-2-yl]oxy-diphenylphosphane
CID 70956112
[4-(3-methoxyphenanthren-4-yl)phenanthren-3-yl]-diphenylphosphane
CID 11006296
[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(1+);acetate
CID 21202945

Frequently Asked Questions

What is the IUPAC name of [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The IUPAC name of [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane (CID 54223302) is [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane.
What is the SMILES notation for [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The canonical SMILES for [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is C=Cc1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4ccccc34)c(Op3oc4ccc5ccccc5c4c4c(ccc5ccccc54)o3)ccc2c1.
What is the InChIKey of [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
The InChIKey is QECWHZOIUNIPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36O3P2/c1-2-36-25-30-46-40(35-36)28-33-49(53(46)54-45-24-14-11-17-39(45)29-34-50(54)58(41-18-5-3-6-19-41)42-20-7-4-8-21-42)57-59-55-47-31-26-37-15-9-12-22-43(37)51(47)52-44-23-13-10-16-38(44)27-32-48(52)56-59/h2-35H,1H2.
What are the key properties of [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane?
[1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane has a molecular weight of 794.83 g/mol, XLogP of 14.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(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-decaen-13-yloxy)-6-ethenylnaphthalen-1-yl]naphthalen-2-yl]-diphenylphosphane is sourced from PubChem (CID 54223302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).