[2-[(13-methyl-10,16-diphenyl-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

C56H41BrF6NP — CID 71768029

IUPAC[2-[(13-methyl-10,16-diphenyl-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(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C56H41F6NP.BrH/c1-63(34-41-20-10-13-23-52(41)64(44-28-24-42(25-29-44)55(57,58)59)45-30-26-43(27-31-45)56(60,61)62)35-50-48(37-14-4-2-5-15-37)32-39-18-8-11-21-46(39)53(50)54-47-22-12-9-19-40(47)33-49(51(54)36-63)38-16-6-3-7-17-38;/h2-33H,34-36H2,1H3;1H/q+1;/p-1
InChIKeyUASIFJPKVSKAHZ-UHFFFAOYSA-M
MW952.82 g/mol
LogP11.45
Rot. Bonds7

About [2-[(13-methyl-10,16-diphenyl-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-diphenyl-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 71768029) has the molecular formula C56H41BrF6NP and a molecular weight of 952.82 g/mol. Its IUPAC name is [2-[(13-methyl-10,16-diphenyl-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-diphenyl-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 CID71768029
Molecular FormulaC56H41BrF6NP
Molecular Weight952.82 g/mol
Exact Mass951.21
IUPAC Name[2-[(13-methyl-10,16-diphenyl-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(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C56H41F6NP.BrH/c1-63(34-41-20-10-13-23-52(41)64(44-28-24-42(25-29-44)55(57,58)59)45-30-26-43(27-31-45)56(60,61)62)35-50-48(37-14-4-2-5-15-37)32-39-18-8-11-21-46(39)53(50)54-47-22-12-9-19-40(47)33-49(51(54)36-63)38-16-6-3-7-17-38;/h2-33H,34-36H2,1H3;1H/q+1;/p-1
InChIKeyUASIFJPKVSKAHZ-UHFFFAOYSA-M
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.82
LogP ≤ 511.45
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-diphenyl-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

13,13-Dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene;bromide
CID 11445600
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N,N-dimethyl-1-[3-[5-(3-phenylphenyl)naphthalen-2-yl]phenyl]methanamine
CID 70653144
Trimethyl-[[3-[5-(3-phenylphenyl)naphthalen-2-yl]phenyl]methyl]azanium iodide
CID 71579893
Methyl(naphthylmethyl)[(4-phenylphenyl)methyl]amine
CID 460669
Methyl(naphthylmethyl){[4-(1-phenylvinyl)phenyl]methyl}amine
CID 460671
Methyl(naphthylmethyl){[4-benzylphenyl]methyl}amine
CID 460672
{[4-(2-Phenylvinyl)phenyl]methyl}methyl(naphthylmethyl)amine
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(E)-N-methyl-N-(phenanthren-9-ylmethyl)-3-phenylprop-2-en-1-amine
CID 44457575
(1R)-N-methyl-1-(1-naphthyl)-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 72708652
N-methyl-N-(naphthalen-1-ylmethyl)-1-[2-(trifluoromethyl)phenyl]methanamine
CID 134792604

Frequently Asked Questions

What is the IUPAC name of [2-[(13-methyl-10,16-diphenyl-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-diphenyl-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 71768029) is [2-[(13-methyl-10,16-diphenyl-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-diphenyl-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-diphenyl-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(-c3ccccc3)cc3ccccc3c2-c2c(c(-c3ccccc3)cc3ccccc23)C1.[Br-].
What is the InChIKey of [2-[(13-methyl-10,16-diphenyl-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 UASIFJPKVSKAHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H41F6NP.BrH/c1-63(34-41-20-10-13-23-52(41)64(44-28-24-42(25-29-44)55(57,58)59)45-30-26-43(27-31-45)56(60,61)62)35-50-48(37-14-4-2-5-15-37)32-39-18-8-11-21-46(39)53(50)54-47-22-12-9-19-40(47)33-49(51(54)36-63)38-16-6-3-7-17-38;/h2-33H,34-36H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-[(13-methyl-10,16-diphenyl-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-diphenyl-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 952.82 g/mol, XLogP of 11.45, 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-diphenyl-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 71768029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).