4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline

C81H63N12O5+5 — CID 123955792

IUPAC4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline
SMILESC[n+]1ccc(-c2cnc(-c3ccc(N(c4ccccc4)c4ccc(-c5ncc(-c6cc[n+](CC[n+]7ccc(-c8cnc(-c9ccc(N(c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)cc9)o8)cc7)cc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C81H63N12O5/c1-87-39-29-56(30-40-87)72-51-82-77(94-72)61-9-19-67(20-10-61)92(66-7-5-4-6-8-66)68-21-11-62(12-22-68)80-85-54-75(97-80)59-35-45-90(46-36-59)49-50-91-47-37-60(38-48-91)76-55-86-81(98-76)65-17-27-71(28-18-65)93(69-23-13-63(14-24-69)78-83-52-73(95-78)57-31-41-88(2)42-32-57)70-25-15-64(16-26-70)79-84-53-74(96-79)58-33-43-89(3)44-34-58/h4-48,51-55H,49-50H2,1-3H3/q+5
InChIKeyKWEWGOHAUNMZEI-UHFFFAOYSA-N
MW1284.47 g/mol
LogP15.98
Rot. Bonds19

About 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline

4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline (PubChem CID 123955792) has the molecular formula C81H63N12O5+5 and a molecular weight of 1284.47 g/mol. Its IUPAC name is 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline.

Molecular Properties

Compound Name4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline
PubChem CID123955792
Molecular FormulaC81H63N12O5+5
Molecular Weight1284.47 g/mol
Exact Mass1283.50
IUPAC Name4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline
SMILESC[n+]1ccc(-c2cnc(-c3ccc(N(c4ccccc4)c4ccc(-c5ncc(-c6cc[n+](CC[n+]7ccc(-c8cnc(-c9ccc(N(c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)cc9)o8)cc7)cc6)o5)cc4)cc3)o2)cc1
InChIInChI=1S/C81H63N12O5/c1-87-39-29-56(30-40-87)72-51-82-77(94-72)61-9-19-67(20-10-61)92(66-7-5-4-6-8-66)68-21-11-62(12-22-68)80-85-54-75(97-80)59-35-45-90(46-36-59)49-50-91-47-37-60(38-48-91)76-55-86-81(98-76)65-17-27-71(28-18-65)93(69-23-13-63(14-24-69)78-83-52-73(95-78)57-31-41-88(2)42-32-57)70-25-15-64(16-26-70)79-84-53-74(96-79)58-33-43-89(3)44-34-58/h4-48,51-55H,49-50H2,1-3H3/q+5
InChIKeyKWEWGOHAUNMZEI-UHFFFAOYSA-N
XLogP15.98
TPSA156.03 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001284.47
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[3-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76311162
(2S)-1-(2-phenylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304128
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76329226
(2S)-1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303919
1-(6-fluoropyridine-2-carbonyl)-N-[4-[2-[4-[[1-(6-fluoropyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 76003802
(2S)-1-(pyridine-4-carbonyl)-N-[4-[2-[4-[[(2S)-1-(pyridine-4-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302414
1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302517
1-[1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-methylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53302518
(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303714
1-[1-(cyclohexylmethyl)piperidine-2-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(2S)-1-(cyclohexylmethyl)piperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303917
1-[(2R)-2-(dimethylamino)-2-phenylacetyl]-N-[4-[2-[4-[[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53303920
1-(1-benzylpiperidine-2-carbonyl)-N-[4-[2-[4-[[(2S)-1-[(2S)-1-benzylpiperidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
CID 53304022

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline?
The IUPAC name of 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline (CID 123955792) is 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline.
What is the SMILES notation for 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline?
The canonical SMILES for 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline is C[n+]1ccc(-c2cnc(-c3ccc(N(c4ccccc4)c4ccc(-c5ncc(-c6cc[n+](CC[n+]7ccc(-c8cnc(-c9ccc(N(c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)c%10ccc(-c%11ncc(-c%12cc[n+](C)cc%12)o%11)cc%10)cc9)o8)cc7)cc6)o5)cc4)cc3)o2)cc1.
What is the InChIKey of 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline?
The InChIKey is KWEWGOHAUNMZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H63N12O5/c1-87-39-29-56(30-40-87)72-51-82-77(94-72)61-9-19-67(20-10-61)92(66-7-5-4-6-8-66)68-21-11-62(12-22-68)80-85-54-75(97-80)59-35-45-90(46-36-59)49-50-91-47-37-60(38-48-91)76-55-86-81(98-76)65-17-27-71(28-18-65)93(69-23-13-63(14-24-69)78-83-52-73(95-78)57-31-41-88(2)42-32-57)70-25-15-64(16-26-70)79-84-53-74(96-79)58-33-43-89(3)44-34-58/h4-48,51-55H,49-50H2,1-3H3/q+5.
What are the key properties of 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline?
4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline has a molecular weight of 1284.47 g/mol, XLogP of 15.98, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-[1-[2-[4-[2-[4-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]-N-[4-[5-(1-methylpyridin-1-ium-4-yl)-1,3-oxazol-2-yl]phenyl]anilino]phenyl]-1,3-oxazol-5-yl]pyridin-1-ium-1-yl]ethyl]pyridin-1-ium-4-yl]-1,3-oxazol-2-yl]phenyl]-N-phenylaniline is sourced from PubChem (CID 123955792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).