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

C54H50BrN — CID 11228121

IUPAC13,13-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
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C54H50N.BrH/c1-3-5-33-55(34-6-4-2)37-51-49(43-29-25-41(26-30-43)39-17-9-7-10-18-39)35-45-21-13-15-23-47(45)53(51)54-48-24-16-14-22-46(48)36-50(52(54)38-55)44-31-27-42(28-32-44)40-19-11-8-12-20-40;/h7-32,35-36H,3-6,33-34,37-38H2,1-2H3;1H/q+1;/p-1
InChIKeyQJYUNGWXNKBTDT-UHFFFAOYSA-M
MW792.91 g/mol
LogP11.76
Rot. Bonds10

About 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

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 (PubChem CID 11228121) has the molecular formula C54H50BrN and a molecular weight of 792.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13,13-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
PubChem CID11228121
Molecular FormulaC54H50BrN
Molecular Weight792.91 g/mol
Exact Mass791.31
IUPAC Name13,13-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
SMILESCCCC[N+]1(CCCC)Cc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)C1.[Br-]
InChIInChI=1S/C54H50N.BrH/c1-3-5-33-55(34-6-4-2)37-51-49(43-29-25-41(26-30-43)39-17-9-7-10-18-39)35-45-21-13-15-23-47(45)53(51)54-48-24-16-14-22-46(48)36-50(52(54)38-55)44-31-27-42(28-32-44)40-19-11-8-12-20-40;/h7-32,35-36H,3-6,33-34,37-38H2,1-2H3;1H/q+1;/p-1
InChIKeyQJYUNGWXNKBTDT-UHFFFAOYSA-M
XLogP11.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.91
LogP ≤ 511.76
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-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 with MolForge

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Related Compounds

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-(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-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
2-(bromomethyl)-1-[2-(bromomethyl)-3-(4-phenylphenyl)naphthalen-1-yl]-3-(4-phenylphenyl)naphthalene
CID 58898275
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
13-butyl-10,16-bis(4-nitrophenyl)-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134405281
10,13,16-triphenyl-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
CID 102315162
10,16-bis[4-(3,4,5-trifluorophenyl)phenyl]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'-azocan-1-ium]
CID 88960290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC[N+]1(CCCC)Cc2c(-c3ccc(-c4ccccc4)cc3)cc3ccccc3c2-c2c(c(-c3ccc(-c4ccccc4)cc3)cc3ccccc23)C1.[Br-].
What is the InChIKey of 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?
The InChIKey is QJYUNGWXNKBTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H50N.BrH/c1-3-5-33-55(34-6-4-2)37-51-49(43-29-25-41(26-30-43)39-17-9-7-10-18-39)35-45-21-13-15-23-47(45)53(51)54-48-24-16-14-22-46(48)36-50(52(54)38-55)44-31-27-42(28-32-44)40-19-11-8-12-20-40;/h7-32,35-36H,3-6,33-34,37-38H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 792.91 g/mol, XLogP of 11.76, 10 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-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 is sourced from PubChem (CID 11228121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).