2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium

C52H68N6S+4 — CID 129260629

IUPAC2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1(CC[N+](C)(C)C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CC[N+](C)(C)C)(CC[N+](C)(C)C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C52H68N6S/c1-55(2,3)31-27-51(28-32-56(4,5)6)45-19-15-13-17-41(45)43-23-21-37(35-47(43)51)39-25-26-40(50-49(39)53-59-54-50)38-22-24-44-42-18-14-16-20-46(42)52(48(44)36-38,29-33-57(7,8)9)30-34-58(10,11)12/h13-26,35-36H,27-34H2,1-12H3/q+4
InChIKeyPQCXDDCPJKANEV-UHFFFAOYSA-N
MW809.22 g/mol
LogP9.94
Rot. Bonds14

About 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium

2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium (PubChem CID 129260629) has the molecular formula C52H68N6S+4 and a molecular weight of 809.22 g/mol. Its IUPAC name is 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
PubChem CID129260629
Molecular FormulaC52H68N6S+4
Molecular Weight809.22 g/mol
Exact Mass808.52
IUPAC Name2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium
SMILESC[N+](C)(C)CCC1(CC[N+](C)(C)C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CC[N+](C)(C)C)(CC[N+](C)(C)C)c4ccccc4-5)c4nsnc34)cc21
InChIInChI=1S/C52H68N6S/c1-55(2,3)31-27-51(28-32-56(4,5)6)45-19-15-13-17-41(45)43-23-21-37(35-47(43)51)39-25-26-40(50-49(39)53-59-54-50)38-22-24-44-42-18-14-16-20-46(42)52(48(44)36-38,29-33-57(7,8)9)30-34-58(10,11)12/h13-26,35-36H,27-34H2,1-12H3/q+4
InChIKeyPQCXDDCPJKANEV-UHFFFAOYSA-N
XLogP9.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.22
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium with MolForge

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Related Compounds

3-[2-(9,9-dioctylfluoren-2-yl)-9-[3-(trimethylazaniumyl)propyl]fluoren-9-yl]propyl-trimethylazanium
CID 102467018
5-[9-(6,6-dimethylheptyl)-2-methyl-7-(7-methyl-2,1,3-benzothiadiazol-4-yl)fluoren-9-yl]pentyl-trimethylazanium
CID 159061364
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
4-bromo-7-(9,9-dimethylfluoren-2-yl)-2,1,3-benzothiadiazole
CID 129037947
[4-[7-[4-[9,9-dioctyl-7-(4-triphenylsilylphenyl)fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9,9-dioctylfluoren-2-yl]phenyl]-triphenylsilane
CID 168726795
(Z)-3-[4-(9,9-dipropylfluoren-2-yl)-2,1,3-benzothiadiazol-7-yl]-2-isocyanoprop-2-enenitrile
CID 155609931
2,7-bis(9,9-dipropylfluoren-2-yl)-9,9-dipropylfluorene
CID 86174244
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
6-[2-[2,5-bis[6-(trimethylazaniumyl)hexoxy]phenyl]-9-[6-(trimethylazaniumyl)hexyl]fluoren-9-yl]hexyl-trimethylazanium
CID 102469998
4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-9-[5-[7-[5-[4-[5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxalin-9-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]-6,7-diphenyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 101390581
2-phenyl-9,9-dipropylfluorene
CID 154114384

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium (CID 129260629) is 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium is C[N+](C)(C)CCC1(CC[N+](C)(C)C)c2ccccc2-c2ccc(-c3ccc(-c4ccc5c(c4)C(CC[N+](C)(C)C)(CC[N+](C)(C)C)c4ccccc4-5)c4nsnc34)cc21.
What is the InChIKey of 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium?
The InChIKey is PQCXDDCPJKANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68N6S/c1-55(2,3)31-27-51(28-32-56(4,5)6)45-19-15-13-17-41(45)43-23-21-37(35-47(43)51)39-25-26-40(50-49(39)53-59-54-50)38-22-24-44-42-18-14-16-20-46(42)52(48(44)36-38,29-33-57(7,8)9)30-34-58(10,11)12/h13-26,35-36H,27-34H2,1-12H3/q+4.
What are the key properties of 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium?
2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium has a molecular weight of 809.22 g/mol, XLogP of 9.94, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[9,9-bis[2-(trimethylazaniumyl)ethyl]fluoren-2-yl]-2,1,3-benzothiadiazol-7-yl]-9-[2-(trimethylazaniumyl)ethyl]fluoren-9-yl]ethyl-trimethylazanium is sourced from PubChem (CID 129260629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).