[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide

C64H46F6INP+ — CID 71768050

IUPAC[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide
SMILESC[N+]1(Cc2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)Cc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.I
InChIInChI=1S/C64H45F6NP.HI/c1-71(38-49-18-8-11-21-60(49)72(52-30-26-50(27-31-52)63(65,66)67)53-32-28-51(29-33-53)64(68,69)70)39-58-56(47-24-22-41-12-2-4-14-43(41)34-47)36-45-16-6-9-19-54(45)61(58)62-55-20-10-7-17-46(55)37-57(59(62)40-71)48-25-23-42-13-3-5-15-44(42)35-48;/h2-37H,38-40H2,1H3;1H/q+1;
InChIKeyNJSARHNHOPOLEJ-UHFFFAOYSA-N
MW1100.95 g/mol
LogP17.37
Rot. Bonds7

About [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide

[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide (PubChem CID 71768050) has the molecular formula C64H46F6INP+ and a molecular weight of 1100.95 g/mol. Its IUPAC name is [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide.

Molecular Properties

Compound Name[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide
PubChem CID71768050
Molecular FormulaC64H46F6INP+
Molecular Weight1100.95 g/mol
Exact Mass1100.23
IUPAC Name[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide
SMILESC[N+]1(Cc2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)Cc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.I
InChIInChI=1S/C64H45F6NP.HI/c1-71(38-49-18-8-11-21-60(49)72(52-30-26-50(27-31-52)63(65,66)67)53-32-28-51(29-33-53)64(68,69)70)39-58-56(47-24-22-41-12-2-4-14-43(41)34-47)36-45-16-6-9-19-54(45)61(58)62-55-20-10-7-17-46(55)37-57(59(62)40-71)48-25-23-42-13-3-5-15-44(42)35-48;/h2-37H,38-40H2,1H3;1H/q+1;
InChIKeyNJSARHNHOPOLEJ-UHFFFAOYSA-N
XLogP17.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001100.95
LogP ≤ 517.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide?
The IUPAC name of [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide (CID 71768050) is [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide.
What is the SMILES notation for [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide?
The canonical SMILES for [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide is C[N+]1(Cc2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)Cc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.I.
What is the InChIKey of [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide?
The InChIKey is NJSARHNHOPOLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45F6NP.HI/c1-71(38-49-18-8-11-21-60(49)72(52-30-26-50(27-31-52)63(65,66)67)53-32-28-51(29-33-53)64(68,69)70)39-58-56(47-24-22-41-12-2-4-14-43(41)34-47)36-45-16-6-9-19-54(45)61(58)62-55-20-10-7-17-46(55)37-57(59(62)40-71)48-25-23-42-13-3-5-15-44(42)35-48;/h2-37H,38-40H2,1H3;1H/q+1;.
What are the key properties of [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide?
[2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide has a molecular weight of 1100.95 g/mol, XLogP of 17.37, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(13-methyl-10,16-dinaphthalen-2-yl-13-azoniapentacyclo[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)methyl]phenyl]-bis[4-(trifluoromethyl)phenyl]phosphane;hydroiodide is sourced from PubChem (CID 71768050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).