10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide

C36H17F12O4P — CID 50901900

IUPAC10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide
SMILESO=P1(O)Oc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc23)O1
InChIInChI=1S/C36H17F12O4P/c37-33(38,39)19-9-11-23(27(15-19)35(43,44)45)25-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-26(32(30)52-53(49,50)51-31(25)29)24-12-10-20(34(40,41)42)16-28(24)36(46,47)48/h1-16H,(H,49,50)
InChIKeyZVKNNGRHTPVKSS-UHFFFAOYSA-N
MW772.48 g/mol
LogP12.94
Rot. Bonds2

About 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide

10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide (PubChem CID 50901900) has the molecular formula C36H17F12O4P and a molecular weight of 772.48 g/mol. Its IUPAC name is 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide.

Molecular Properties

Compound Name10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide
PubChem CID50901900
Molecular FormulaC36H17F12O4P
Molecular Weight772.48 g/mol
Exact Mass772.07
IUPAC Name10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide
SMILESO=P1(O)Oc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc23)O1
InChIInChI=1S/C36H17F12O4P/c37-33(38,39)19-9-11-23(27(15-19)35(43,44)45)25-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-26(32(30)52-53(49,50)51-31(25)29)24-12-10-20(34(40,41)42)16-28(24)36(46,47)48/h1-16H,(H,49,50)
InChIKeyZVKNNGRHTPVKSS-UHFFFAOYSA-N
XLogP12.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.48
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide?
The IUPAC name of 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide (CID 50901900) is 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide.
What is the SMILES notation for 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide?
The canonical SMILES for 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide is O=P1(O)Oc2c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)cc3ccccc23)O1.
What is the InChIKey of 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide?
The InChIKey is ZVKNNGRHTPVKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17F12O4P/c37-33(38,39)19-9-11-23(27(15-19)35(43,44)45)25-13-17-5-1-3-7-21(17)29-30-22-8-4-2-6-18(22)14-26(32(30)52-53(49,50)51-31(25)29)24-12-10-20(34(40,41)42)16-28(24)36(46,47)48/h1-16H,(H,49,50).
What are the key properties of 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide?
10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide has a molecular weight of 772.48 g/mol, XLogP of 12.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[2,4-bis(trifluoromethyl)phenyl]-13-hydroxy-12,14-dioxa-13λ5-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-oxide is sourced from PubChem (CID 50901900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).