5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine

C54H50N6+2 — CID 18721050

IUPAC5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine
SMILESc1ccc(N2c3ccccc3N(CCCC[n+]3ccc(-c4cc[n+](CCCCN5c6ccccc6N(c6ccccc6)c6ccccc65)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C54H50N6/c1-3-19-45(20-4-1)59-51-27-11-7-23-47(51)57(48-24-8-12-28-52(48)59)37-17-15-35-55-39-31-43(32-40-55)44-33-41-56(42-34-44)36-16-18-38-58-49-25-9-13-29-53(49)60(46-21-5-2-6-22-46)54-30-14-10-26-50(54)58/h1-14,19-34,39-42H,15-18,35-38H2/q+2
InChIKeyWIOJJTQCDDZJBA-UHFFFAOYSA-N
MW783.04 g/mol
LogP12.73
Rot. Bonds13

About 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine

5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine (PubChem CID 18721050) has the molecular formula C54H50N6+2 and a molecular weight of 783.04 g/mol. Its IUPAC name is 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine.

Molecular Properties

Compound Name5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine
PubChem CID18721050
Molecular FormulaC54H50N6+2
Molecular Weight783.04 g/mol
Exact Mass782.41
IUPAC Name5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine
SMILESc1ccc(N2c3ccccc3N(CCCC[n+]3ccc(-c4cc[n+](CCCCN5c6ccccc6N(c6ccccc6)c6ccccc65)cc4)cc3)c3ccccc32)cc1
InChIInChI=1S/C54H50N6/c1-3-19-45(20-4-1)59-51-27-11-7-23-47(51)57(48-24-8-12-28-52(48)59)37-17-15-35-55-39-31-43(32-40-55)44-33-41-56(42-34-44)36-16-18-38-58-49-25-9-13-29-53(49)60(46-21-5-2-6-22-46)54-30-14-10-26-50(54)58/h1-14,19-34,39-42H,15-18,35-38H2/q+2
InChIKeyWIOJJTQCDDZJBA-UHFFFAOYSA-N
XLogP12.73
TPSA20.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.04
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]-10-phenylphenazine
CID 21350961
1-(4-pyrrol-1-ylbutyl)-4-[1-(4-pyrrol-1-ylbutyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102047989
4-phenyl-1-[2-(4-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 3650539
1-butyl-4-phenylpyridin-1-ium
CID 14317875
5-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-10-phenylphenazine
CID 153293260
methane;1-(3-phenylpropyl)-4-[1-[3-[4-[1-(3-phenylpropyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 158181985
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156
3-[10-[3-[2-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]ethylamino]-3-oxopropyl]phenazin-5-yl]propanoic acid diperchlorate
CID 162198542
2-[4-[1-[10-[4-[1-[10-[4-[1-(2-aminoethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethanamine
CID 102410007
4-(2,4,6-triphenylphenyl)-1-[8-[4-(2,4,6-triphenylphenyl)pyridin-1-ium-1-yl]octyl]pyridin-1-ium
CID 11804241
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
3-amino-1-butyl-5-phenyl-1,5-benzodiazepine-2,4-dione
CID 10615907

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine?
The IUPAC name of 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine (CID 18721050) is 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine.
What is the SMILES notation for 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine?
The canonical SMILES for 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine is c1ccc(N2c3ccccc3N(CCCC[n+]3ccc(-c4cc[n+](CCCCN5c6ccccc6N(c6ccccc6)c6ccccc65)cc4)cc3)c3ccccc32)cc1.
What is the InChIKey of 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine?
The InChIKey is WIOJJTQCDDZJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50N6/c1-3-19-45(20-4-1)59-51-27-11-7-23-47(51)57(48-24-8-12-28-52(48)59)37-17-15-35-55-39-31-43(32-40-55)44-33-41-56(42-34-44)36-16-18-38-58-49-25-9-13-29-53(49)60(46-21-5-2-6-22-46)54-30-14-10-26-50(54)58/h1-14,19-34,39-42H,15-18,35-38H2/q+2.
What are the key properties of 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine?
5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine has a molecular weight of 783.04 g/mol, XLogP of 12.73, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-10-[4-[4-[1-[4-(10-phenylphenazin-5-yl)butyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]butyl]phenazine is sourced from PubChem (CID 18721050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).