13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene

C44H42F6NO2+ — CID 163464146

IUPAC13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(OC(F)(F)F)cc3)cc3ccccc3c2C2=c3ccccc3=CC(c3ccc(OC(F)(F)F)cc3)C2C1
InChIInChI=1S/C44H42F6NO2/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)52-43(45,46)47)25-31-11-7-9-13-35(31)41(39)42-36-14-10-8-12-32(36)26-38(40(42)28-51)30-17-21-34(22-18-30)53-44(48,49)50/h7-22,25-26,37,39H,3-6,23-24,27-28H2,1-2H3/q+1
InChIKeyKRGHUNCNDFMTLD-UHFFFAOYSA-N
MW730.81 g/mol
LogP10.63
Rot. Bonds10

About 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene

13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene (PubChem CID 163464146) has the molecular formula C44H42F6NO2+ and a molecular weight of 730.81 g/mol. Its IUPAC name is 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene.

Molecular Properties

Compound Name13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene
PubChem CID163464146
Molecular FormulaC44H42F6NO2+
Molecular Weight730.81 g/mol
Exact Mass730.31
IUPAC Name13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(OC(F)(F)F)cc3)cc3ccccc3c2C2=c3ccccc3=CC(c3ccc(OC(F)(F)F)cc3)C2C1
InChIInChI=1S/C44H42F6NO2/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)52-43(45,46)47)25-31-11-7-9-13-35(31)41(39)42-36-14-10-8-12-32(36)26-38(40(42)28-51)30-17-21-34(22-18-30)53-44(48,49)50/h7-22,25-26,37,39H,3-6,23-24,27-28H2,1-2H3/q+1
InChIKeyKRGHUNCNDFMTLD-UHFFFAOYSA-N
XLogP10.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.81
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene with MolForge

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Related Compounds

13,13-dibutyl-10,16-bis[4-(trifluoromethyl)phenyl]-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 159582930
13,13-dibutyl-10,16-bis(4-phenylphenyl)-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 11228121
13,13-dibutyl-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-decaene bromide
CID 159201858
13,13-dibutyl-10,16-bis(4-methylsulfonylphenyl)-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
CID 11297316
4-[13,13-didecyl-16-(4-hydroxyphenyl)-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-10-yl]phenol
CID 11216665
13,13-dibutyl-10,16-bis(2-fluorophenyl)-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 158038818
(1R,2R)-2-heptyl-1-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydrophenanthrene
CID 139883033
10,16-bis(4-tert-butylphenyl)-13,13-dimethyl-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
CID 58321082
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
CID 22440352
2-[4-(2-methylidenepentyl)cyclohexyl]-1-phenyl-4-(trifluoromethoxy)benzene
CID 54294379
N-[(3-chlorophenyl)methyl]-1-[4-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]ethanamine
CID 144798629
1-(trifluoromethoxy)-2-[4-(trifluoromethoxy)phenyl]benzene
CID 90959680

Frequently Asked Questions

What is the IUPAC name of 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene?
The IUPAC name of 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene (CID 163464146) is 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene.
What is the SMILES notation for 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene?
The canonical SMILES for 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene is CCCC[N+]1(CCCC)Cc2c(-c3ccc(OC(F)(F)F)cc3)cc3ccccc3c2C2=c3ccccc3=CC(c3ccc(OC(F)(F)F)cc3)C2C1.
What is the InChIKey of 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene?
The InChIKey is KRGHUNCNDFMTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F6NO2/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)52-43(45,46)47)25-31-11-7-9-13-35(31)41(39)42-36-14-10-8-12-32(36)26-38(40(42)28-51)30-17-21-34(22-18-30)53-44(48,49)50/h7-22,25-26,37,39H,3-6,23-24,27-28H2,1-2H3/q+1.
What are the key properties of 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene?
13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene has a molecular weight of 730.81 g/mol, XLogP of 10.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dibutyl-10,16-bis[4-(trifluoromethoxy)phenyl]-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2(11),3,5,7,9,17,19,21-nonaene is sourced from PubChem (CID 163464146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).