[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 bromide

C64H45BrF6NP — CID 71768057

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 bromide
SMILESC[N+]1(Cc2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)Cc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C64H45F6NP.BrH/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;/p-1
InChIKeyGAGYAAUYXFOSFN-UHFFFAOYSA-M
MW1052.94 g/mol
LogP13.76
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 bromide

[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 bromide (PubChem CID 71768057) has the molecular formula C64H45BrF6NP and a molecular weight of 1052.94 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 bromide.

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 bromide
PubChem CID71768057
Molecular FormulaC64H45BrF6NP
Molecular Weight1052.94 g/mol
Exact Mass1051.24
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 bromide
SMILESC[N+]1(Cc2ccccc2P(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)Cc2c(-c3ccc4ccccc4c3)cc3ccccc3c2-c2c(c(-c3ccc4ccccc4c3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C64H45F6NP.BrH/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;/p-1
InChIKeyGAGYAAUYXFOSFN-UHFFFAOYSA-M
XLogP13.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.94
LogP ≤ 513.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [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 bromide with MolForge

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Related Compounds

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CID 71579893
CID 460669
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CID 460671
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CID 460672
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CID 44457575
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CID 72708652
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CID 134792604
CID 134792604

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 bromide?
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 bromide (CID 71768057) 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 bromide.
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 bromide?
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 bromide 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.[Br-].
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 bromide?
The InChIKey is GAGYAAUYXFOSFN-UHFFFAOYSA-M. The full InChI is InChI=1S/C64H45F6NP.BrH/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;/p-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 bromide?
[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 bromide has a molecular weight of 1052.94 g/mol, XLogP of 13.76, 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 bromide is sourced from PubChem (CID 71768057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).