10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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

C48H25F12O4P — CID 46176937

IUPAC10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc23)O1
InChIInChI=1S/C48H25F12O4P/c49-45(50,51)33-17-31(18-34(23-33)46(52,53)54)25-9-13-27(14-10-25)39-21-29-5-1-3-7-37(29)41-42-38-8-4-2-6-30(38)22-40(44(42)64-65(61,62)63-43(39)41)28-15-11-26(12-16-28)32-19-35(47(55,56)57)24-36(20-32)48(58,59)60/h1-24H,(H,61,62)
InChIKeyJLQGZDZCPWGOKZ-UHFFFAOYSA-N
MW924.67 g/mol
LogP16.27
Rot. Bonds4

About 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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 46176937) has the molecular formula C48H25F12O4P and a molecular weight of 924.67 g/mol. Its IUPAC name is 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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 CID46176937
Molecular FormulaC48H25F12O4P
Molecular Weight924.67 g/mol
Exact Mass924.13
IUPAC Name10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc23)O1
InChIInChI=1S/C48H25F12O4P/c49-45(50,51)33-17-31(18-34(23-33)46(52,53)54)25-9-13-27(14-10-25)39-21-29-5-1-3-7-37(29)41-42-38-8-4-2-6-30(38)22-40(44(42)64-65(61,62)63-43(39)41)28-15-11-26(12-16-28)32-19-35(47(55,56)57)24-36(20-32)48(58,59)60/h1-24H,(H,61,62)
InChIKeyJLQGZDZCPWGOKZ-UHFFFAOYSA-N
XLogP16.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.67
LogP ≤ 516.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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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Related Compounds

13-hydroxy-10,16-bis(4-methylphenyl)-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 23110717
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
13-hydroxy-10,16-bis(4-phenylnaphthalen-2-yl)-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 135081905
13-hydroxy-10,16-bis[4-nitro-3-(trifluoromethyl)phenyl]-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 102435257
N-[10,16-bis(3,5-diphenylphenyl)-13-oxo-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-decaen-13-yl]-1,1,1-trifluoromethanesulfonamide
CID 162394444
10,16-di(anthracen-9-yl)-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;pyridine
CID 11851157
13-hydroxy-10,16-bis(2-methoxyphenyl)-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 102147274
17-hydroxy-3,31-diphenyl-16,18-dioxa-17λ5-phosphaheptacyclo[17.12.0.02,15.05,14.08,13.020,29.021,26]hentriaconta-1(31),2,4,6,8,10,12,14,19,21,23,25,27,29-tetradecaene 17-oxide;13-hydroxy-3,23-diphenyl-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.05,10.016,21]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 162169936
13-hydroxy-10,16-bis(2-methoxynaphthalen-1-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.04,9.017,22]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaene 13-oxide
CID 101461300
bis(3-[3,5-bis(trifluoromethyl)phenyl]-1-[3-[3,5-bis(trifluoromethyl)phenyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate);tin(4+)
CID 101387400
13-methyl-10,16-bis(4-phenylphenyl)-12,14-dioxa-13-aluminapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 135083340
2-[3,5-bis(trifluoromethyl)phenyl]-6-(4-naphthalen-1-ylphenyl)naphthalene
CID 169293839

Frequently Asked Questions

What is the IUPAC name of 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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 46176937) is 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)cc3ccccc23)O1.
What is the InChIKey of 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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 JLQGZDZCPWGOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25F12O4P/c49-45(50,51)33-17-31(18-34(23-33)46(52,53)54)25-9-13-27(14-10-25)39-21-29-5-1-3-7-37(29)41-42-38-8-4-2-6-30(38)22-40(44(42)64-65(61,62)63-43(39)41)28-15-11-26(12-16-28)32-19-35(47(55,56)57)24-36(20-32)48(58,59)60/h1-24H,(H,61,62).
What are the key properties of 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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[4-[3,5-bis(trifluoromethyl)phenyl]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 924.67 g/mol, XLogP of 16.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis[4-[3,5-bis(trifluoromethyl)phenyl]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 46176937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).