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

C44H40BrF6N — CID 159582930

IUPAC13,13-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
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C44H40F6N.BrH/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)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)44(48,49)50;/h7-22,25-26H,3-6,23-24,27-28H2,1-2H3;1H/q+1;/p-1
InChIKeySRIZYAJVEGZURN-UHFFFAOYSA-M
MW776.70 g/mol
LogP10.47
Rot. Bonds8

About 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

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 (PubChem CID 159582930) has the molecular formula C44H40BrF6N and a molecular weight of 776.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,13-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
PubChem CID159582930
Molecular FormulaC44H40BrF6N
Molecular Weight776.70 g/mol
Exact Mass775.22
IUPAC Name13,13-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
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C44H40F6N.BrH/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)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)44(48,49)50;/h7-22,25-26H,3-6,23-24,27-28H2,1-2H3;1H/q+1;/p-1
InChIKeySRIZYAJVEGZURN-UHFFFAOYSA-M
XLogP10.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.70
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
10',16'-bis(4-fluorophenyl)-13,13'-spirobi[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 101243212
N-benzhydryl-10,18-bis[4-(trifluoromethyl)phenyl]-13,15-diazapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,13,18,20,22,24-undecaen-14-amine
CID 11343306
5,8-bis[4-(trifluoromethyl)phenyl]benzo[c]phenanthrene
CID 59282523
10',16'-bis[4-[3,5-bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenyl]phenyl]-13,13'-spirobi[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 102345239
(3'R,4'R)-10,16-bis[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]-3',4'-bis(phenylmethoxy)spiro[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-13,1'-azolidin-1-ium]
CID 70680499

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[N+]1(CCCC)Cc2c(-c3ccc(C(F)(F)F)cc3)cc3ccccc3c2-c2c(c(-c3ccc(C(F)(F)F)cc3)cc3ccccc23)C1.[Br-].
What is the InChIKey of 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?
The InChIKey is SRIZYAJVEGZURN-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H40F6N.BrH/c1-3-5-23-51(24-6-4-2)27-39-37(29-15-19-33(20-16-29)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)44(48,49)50;/h7-22,25-26H,3-6,23-24,27-28H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 776.70 g/mol, XLogP of 10.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159582930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).